p-chloroaniline (4ca), S0, normal modes

Calculated (RHF/6-31+G*, 0.9) and measured vibrational frequencies (in cm^-1) of the normal modes of p-chloroaniline (4ca) in the S₀ state

Mode	Sym.	³⁵Cl		³⁷Cl		Approximate description^b
Mode	Sym.	Expt.^a	Calc.	Expt.^a	Calc.	Approximate description^b
Ring in-plane modes
1	A’		3056		3056	2, nCH
2	A”	3059	3055	3059	3055	20b, nCH
3	A’		3022		3022	20a, nCH
4	A”		3022		3022	7b, nCH
5	A’	1061	1618	1061	1618	8a, nCC; bNH(sci)
6	A”	1574	1597	1574	1597	8b, nCC; bNH(rock)
7	A’	1496	1503	1496	1503	19a, nCC
8	A”	1442	1427	1442	1427	19b, nCC; bNH(rock)
9	A”		1315		1315	3, bNH (rock)
10	A’	1292	1251	1292	1251	13, nCCl
11	A”	1331	1189	1331	1189	14, nCC, bNH(rock)
12	A’	1180	1170	1180	1170	9a, nCH
13	A’	1089	1083	1089	1083	1, breathing
14	A”	1118	1081	1118	1081	18b, bCH, bNH(rock)
15	A’	1004	992	1004	992	18a, bCH
16	A’	826	805	826	805	6a, bCCC
17	A”		629		629	6b, bCCC
18	A’	637	612	637	610	12, bCCC
19	A”	407	393	407	392	9b, bCCl, bCN
20	A’	379	369	379	363	7a, nCN
21	A”	223	249	223	247	15, bCCl, bCN
Ring out-of-plane modes
22	A”		983		983	17a, gCH
23	A’	930	965	930	965	5, gCH
24	A’	819	844	819	844	17b, gCH; gNH(wag)
25	A”	496	501	496	828	10a, gCH
26	A’	694	706	694	706	16b, gCCC, gNH(wag)
27	A’		501		501	4, gCCC
28	A”		414		414	16a, gCCC,gNH(twist)
29	A’	318	313	318	313	10b, gCCl; gCN
30	A’	145	122	145	121	11, gCN, gCCl
Amino group modes
31	A”		3496		3496	nNH(asym)
32	A’		3409		3409	nNH(sym)
33	A’		1661		1661	bNH(sci)
34	A”		1052		1052	bNH(rock)
35	A’		650		649	gNH(wag,)
36	A”		219		219	gNH(twist)

^a G. Varsanyi, Assignment of Vibrational Spectra of Seven Hundred Benzene Derivatives, Wiley, New York, 1974. (S₀ experimental data)
^bn¾stretch, b¾in-plane bend, g¾out-of-plane bend, X-sens¾a vibration sensitive to the substituent.

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