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	hartrees
Energy at 0K	-689.715134
Energy at 298.15K	-689.720829
HF Energy	-689.715134
Nuclear repulsion energy	318.044948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3364	3049	1.26
2	A₁	3350	3036	18.37
3	A₁	3324	3013	0.04
4	A₁	1767	1602	25.85
5	A₁	1639	1485	47.84
6	A₁	1284	1164	0.05
7	A₁	1191	1079	46.46
8	A₁	1114	1009	15.88
9	A₁	1085	984	0.82
10	A₁	762	690	24.49
11	A₁	447	405	3.95
12	A₂	1104	1000	0.00
13	A₂	944	855	0.00
14	A₂	456	413	0.00
15	B₁	1118	1013	0.12
16	B₁	1035	938	3.88
17	B₁	838	760	71.63
18	B₁	763	692	23.84
19	B₁	527	478	9.22
20	B₁	208	189	0.18
21	B₂	3362	3047	9.49
22	B₂	3336	3023	10.44
23	B₂	1763	1598	3.11
24	B₂	1596	1446	8.22
25	B₂	1452	1316	0.55
26	B₂	1316	1192	0.43
27	B₂	1187	1076	1.79
28	B₂	1160	1052	1.23
29	B₂	673	610	0.21
30	B₂	319	289	0.15

Atom	y (Å)	z (Å)
Cl1	0.000	2.236
C2	0.000	0.499
C3	1.199	-0.176
C4	-1.199	-0.176
C5	1.192	-1.555
C6	-1.192	-1.555
C7	0.000	-2.247
H8	2.120	0.370
H9	-2.120	0.370
H10	2.123	-2.086
H11	-2.123	-2.086
H12	0.000	-3.318

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
Cl1		1.7373	2.6936	2.6936	3.9741	3.9741	4.4831	2.8243	2.8243	4.8157	4.8157	5.5544
C2	1.7373		1.3761	1.3761	2.3748	2.3748	2.7458	2.1237	2.1237	3.3452	3.3452	3.8171
C3	2.6936	1.3761		2.3988	1.3791	2.7610	2.3934	1.0699	3.3637	2.1222	3.8327	3.3637
C4	2.6936	1.3761	2.3988		2.7610	1.3791	2.3934	3.3637	1.0699	3.8327	2.1222	3.3637
C5	3.9741	2.3748	1.3791	2.7610		2.3849	1.3787	2.1363	3.8308	1.0717	3.3578	2.1288
C6	3.9741	2.3748	2.7610	1.3791	2.3849		1.3787	3.8308	2.1363	3.3578	1.0717	2.1288
C7	4.4831	2.7458	2.3934	2.3934	1.3787	1.3787		3.3676	3.3676	2.1291	2.1291	1.0713
H8	2.8243	2.1237	1.0699	3.3637	2.1363	3.8308	3.3676		4.2396	2.4561	4.9024	4.2538
H9	2.8243	2.1237	3.3637	1.0699	3.8308	2.1363	3.3676	4.2396		4.9024	2.4561	4.2538
H10	4.8157	3.3452	2.1222	3.8327	1.0717	3.3578	2.1291	2.4561	4.9024		4.2461	2.4546
H11	4.8157	3.3452	3.8327	2.1222	3.3578	1.0717	2.1291	4.9024	2.4561	4.2461		2.4546
H12	5.5544	3.8171	3.3637	3.3637	2.1288	2.1288	1.0713	4.2538	4.2538	2.4546	2.4546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.353	Cl1	C2	C4	119.353
C2	C3	C5	119.064	C2	C3	H8	119.995
C2	C4	C6	119.064	C2	C4	H9	119.995
C3	C2	C4	121.293	C3	C5	C7	120.421
C3	C5	H10	119.444	C4	C6	C7	120.421
C4	C6	H11	119.444	C5	C3	H8	120.941
C5	C7	C6	119.736	C5	C7	H12	120.132
C6	C4	H9	120.941	C6	C7	H12	120.132
C7	C5	H10	120.135	C7	C6	H11	120.135

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: HF/Def2TZVPP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	Cl	-0.111
2	C	0.061
3	C	-0.073
4	C	-0.073
5	C	-0.111
6	C	-0.111
7	C	-0.069
8	H	0.097
9	H	0.097
10	H	0.097
11	H	0.097
12	H	0.097

<r²>	248.487
(<r²>)^1/2	15.763

All results from a given calculation for C6H5Cl (chlorobenzene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)