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	hartrees
Energy at 0K	-1151.539723
Energy at 298.15K	-1151.543916
HF Energy	-1151.539723
Nuclear repulsion energy	467.892429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3101	6.06
2	A₁	3193	3085	11.94
3	A₁	1616	1561	3.21
4	A₁	1497	1446	64.27
5	A₁	1312	1267	0.81
6	A₁	1191	1150	0.24
7	A₁	1142	1104	49.56
8	A₁	1060	1024	10.43
9	A₁	672	649	17.43
10	A₁	477	461	8.92
11	A₁	203	196	0.05
12	A₂	982	949	0.00
13	A₂	862	833	0.00
14	A₂	708	684	0.00
15	A₂	521	503	0.00
16	A₂	135	130	0.00
17	B₁	944	912	1.64
18	B₁	758	732	69.73
19	B₁	450	435	7.53
20	B₁	233	225	1.87
21	B₂	3206	3097	7.40
22	B₂	3179	3072	1.98
23	B₂	1623	1568	8.05
24	B₂	1469	1420	21.38
25	B₂	1284	1241	3.72
26	B₂	1153	1114	1.85
27	B₂	1041	1006	42.66
28	B₂	746	721	23.94
29	B₂	428	414	0.54
30	B₂	339	328	0.68

Atom	y (Å)	z (Å)
C1	0.699	-0.025
C2	-0.699	-0.025
C3	1.391	1.185
C4	-1.391	1.185
C5	0.696	2.388
C6	-0.696	2.388
Cl7	1.612	-1.516
Cl8	-1.612	-1.516
H9	2.474	1.168
H10	-2.474	1.168
H11	1.246	3.323
H12	-1.246	3.323

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3975	1.3938	2.4147	2.4136	2.7878	1.7488	2.7504	2.1394	3.3901	3.3927	3.8721
C2	1.3975		2.4147	1.3938	2.7878	2.4136	2.7504	1.7488	3.3901	2.1394	3.8721	3.3927
C3	1.3938	2.4147		2.7823	1.3900	2.4098	2.7099	4.0392	1.0832	3.8654	2.1436	3.3953
C4	2.4147	1.3938	2.7823		2.4098	1.3900	4.0392	2.7099	3.8654	1.0832	3.3953	2.1436
C5	2.4136	2.7878	1.3900	2.4098		1.3928	4.0108	4.5363	2.1562	3.3973	1.0843	2.1556
C6	2.7878	2.4136	2.4098	1.3900	1.3928		4.5363	4.0108	3.3973	2.1562	2.1556	1.0843
Cl7	1.7488	2.7504	2.7099	4.0392	4.0108	4.5363		3.2245	2.8198	4.8896	4.8534	5.6206
Cl8	2.7504	1.7488	4.0392	2.7099	4.5363	4.0108	3.2245		4.8896	2.8198	5.6206	4.8534
H9	2.1394	3.3901	1.0832	3.8654	2.1562	3.3973	2.8198	4.8896		4.9485	2.4802	4.2992
H10	3.3901	2.1394	3.8654	1.0832	3.3973	2.1562	4.8896	2.8198	4.9485		4.2992	2.4802
H11	3.3927	3.8721	2.1436	3.3953	1.0843	2.1556	4.8534	5.6206	2.4802	4.2992		2.4920
H12	3.8721	3.3927	3.3953	2.1436	2.1556	1.0843	5.6206	4.8534	4.2992	2.4802	2.4920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.787	C1	C2	Cl8	121.491
C1	C3	C5	120.226	C1	C3	H9	118.937
C2	C1	C3	119.787	C2	C1	Cl7	121.491
C2	C4	C6	120.226	C2	C4	H10	118.937
C3	C1	Cl7	118.722	C3	C5	C6	119.987
C3	C5	H11	119.559	C4	C2	Cl8	118.722
C4	C6	C5	119.987	C4	C6	H12	119.559
C5	C3	H9	120.837	C5	C6	H12	120.454
C6	C4	H10	120.837	C6	C5	H11	120.454

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

using model chemistry: B3LYP/6-311G*

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	-0.098
2	C	-0.098
3	C	-0.117
4	C	-0.117
5	C	-0.187
6	C	-0.187
7	Cl	-0.035
8	Cl	-0.035
9	H	0.230
10	H	0.230
11	H	0.207
12	H	0.207

<r²>	363.412
(<r²>)^1/2	19.063

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

using model chemistry: B3LYP/6-311G*

States and conformations

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