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	hartrees
Energy at 0K	-1151.398699
Energy at 298.15K	-1151.402944
HF Energy	-1151.398699
Nuclear repulsion energy	469.815200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3091	4.26
2	A₁	3244	3077	7.41
3	A₁	1653	1568	3.87
4	A₁	1520	1441	66.04
5	A₁	1360	1289	1.00
6	A₁	1201	1139	1.66
7	A₁	1174	1114	45.73
8	A₁	1079	1023	7.81
9	A₁	679	644	16.97
10	A₁	491	466	7.00
11	A₁	204	194	0.01
12	A₂	997	946	0.00
13	A₂	875	829	0.00
14	A₂	712	675	0.00
15	A₂	526	499	0.00
16	A₂	139	132	0.00
17	B₁	958	909	2.04
18	B₁	770	731	63.09
19	B₁	452	428	4.40
20	B₁	239	227	0.83
21	B₂	3256	3087	3.63
22	B₂	3232	3064	1.28
23	B₂	1663	1577	7.60
24	B₂	1488	1411	19.79
25	B₂	1294	1227	3.16
26	B₂	1171	1110	1.83
27	B₂	1053	998	40.26
28	B₂	761	721	18.96
29	B₂	437	415	0.51
30	B₂	343	325	0.21

Atom	y (Å)	z (Å)
C1	0.699	-0.031
C2	-0.699	-0.031
C3	1.390	1.179
C4	-1.390	1.179
C5	0.696	2.382
C6	-0.696	2.382
Cl7	1.600	-1.509
Cl8	-1.600	-1.509
H9	2.474	1.162
H10	-2.474	1.162
H11	1.245	3.317
H12	-1.245	3.317

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3977	1.3931	2.4138	2.4123	2.7865	1.7315	2.7331	2.1381	3.3891	3.3916	3.8709
C2	1.3977		2.4138	1.3931	2.7865	2.4123	2.7331	1.7315	3.3891	2.1381	3.8709	3.3916
C3	1.3931	2.4138		2.7802	1.3888	2.4078	2.6964	4.0206	1.0837	3.8638	2.1426	3.3935
C4	2.4138	1.3931	2.7802		2.4078	1.3888	4.0206	2.6964	3.8638	1.0837	3.3935	2.1426
C5	2.4123	2.7865	1.3888	2.4078		1.3916	3.9946	4.5176	2.1562	3.3962	1.0845	2.1546
C6	2.7865	2.4123	2.4078	1.3888	1.3916		4.5176	3.9946	3.3962	2.1562	2.1546	1.0845
Cl7	1.7315	2.7331	2.6964	4.0206	3.9946	4.5176		3.1993	2.8103	4.8709	4.8389	5.6021
Cl8	2.7331	1.7315	4.0206	2.6964	4.5176	3.9946	3.1993		4.8709	2.8103	5.6021	4.8389
H9	2.1381	3.3891	1.0837	3.8638	2.1562	3.3962	2.8103	4.8709		4.9473	2.4804	4.2983
H10	3.3891	2.1381	3.8638	1.0837	3.3962	2.1562	4.8709	2.8103	4.9473		4.2983	2.4804
H11	3.3916	3.8709	2.1426	3.3935	1.0845	2.1546	4.8389	5.6021	2.4804	4.2983		2.4909
H12	3.8709	3.3916	3.3935	2.1426	2.1546	1.0845	5.6021	4.8389	4.2983	2.4804	2.4909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.748	C1	C2	Cl8	121.350
C1	C3	C5	120.257	C1	C3	H9	118.833
C2	C1	C3	119.748	C2	C1	Cl7	121.350
C2	C4	C6	120.257	C2	C4	H10	118.833
C3	C1	Cl7	118.902	C3	C5	C6	119.996
C3	C5	H11	119.552	C4	C2	Cl8	118.902
C4	C6	C5	119.996	C4	C6	H12	119.552
C5	C3	H9	120.911	C5	C6	H12	120.452
C6	C4	H10	120.911	C6	C5	H11	120.452

All results from a given calculation for C₆H₄Cl₂ (1,2-dichlorobenzene)

using model chemistry: mPW1PW91/6-31G*

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	C	-0.111
2	C	-0.111
3	C	-0.155
4	C	-0.155
5	C	-0.163
6	C	-0.163
7	Cl	0.043
8	Cl	0.043
9	H	0.201
10	H	0.201
11	H	0.186
12	H	0.186

<r²>	359.587
(<r²>)^1/2	18.963

All results from a given calculation for C6H4Cl2 (1,2-dichlorobenzene)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,2-dichlorobenzene)