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	hartrees
Energy at 0K	-1151.592055
Energy at 298.15K	-1151.596320
HF Energy	-1151.592055
Nuclear repulsion energy	469.282225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3101	3.57
2	A₁	3192	3086	7.32
3	A₁	1611	1557	2.74
4	A₁	1494	1444	60.58
5	A₁	1309	1265	0.94
6	A₁	1188	1148	0.54
7	A₁	1141	1103	45.63
8	A₁	1059	1024	10.28
9	A₁	673	650	15.07
10	A₁	478	462	8.01
11	A₁	199	193	0.01
12	A₂	1002	968	0.00
13	A₂	882	853	0.00
14	A₂	726	701	0.00
15	A₂	530	512	0.00
16	A₂	137	132	0.00
17	B₁	970	938	1.89
18	B₁	769	743	61.18
19	B₁	453	438	4.41
20	B₁	235	227	0.88
21	B₂	3204	3097	2.98
22	B₂	3179	3073	1.38
23	B₂	1618	1564	6.55
24	B₂	1469	1419	17.52
25	B₂	1282	1240	4.01
26	B₂	1152	1114	1.10
27	B₂	1048	1013	35.41
28	B₂	749	724	20.71
29	B₂	429	414	0.93
30	B₂	337	326	0.31

Atom	y (Å)	z (Å)
C1	0.697	-0.026
C2	-0.697	-0.026
C3	1.388	1.181
C4	-1.388	1.181
C5	0.695	2.383
C6	-0.695	2.383
Cl7	1.605	-1.512
Cl8	-1.605	-1.512
H9	2.468	1.165
H10	-2.468	1.165
H11	1.243	3.315
H12	-1.243	3.315

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3946	1.3909	2.4097	2.4085	2.7819	1.7418	2.7407	2.1337	3.3818	3.3848	3.8630
C2	1.3946		2.4097	1.3909	2.7819	2.4085	2.7407	1.7418	3.3818	2.1337	3.8630	3.3848
C3	1.3909	2.4097		2.7762	1.3869	2.4045	2.7026	4.0269	1.0801	3.8562	2.1383	3.3869
C4	2.4097	1.3909	2.7762		2.4045	1.3869	4.0269	2.7026	3.8562	1.0801	3.3869	2.1383
C5	2.4085	2.7819	1.3869	2.4045		1.3897	4.0000	4.5234	2.1513	3.3894	1.0811	2.1499
C6	2.7819	2.4085	2.4045	1.3869	1.3897		4.5234	4.0000	3.3894	2.1513	2.1499	1.0811
Cl7	1.7418	2.7407	2.7026	4.0269	4.0000	4.5234		3.2103	2.8126	4.8741	4.8407	5.6045
Cl8	2.7407	1.7418	4.0269	2.7026	4.5234	4.0000	3.2103		4.8741	2.8126	5.6045	4.8407
H9	2.1337	3.3818	1.0801	3.8562	2.1513	3.3894	2.8126	4.8741		4.9362	2.4750	4.2886
H10	3.3818	2.1337	3.8562	1.0801	3.3894	2.1513	4.8741	2.8126	4.9362		4.2886	2.4750
H11	3.3848	3.8630	2.1383	3.3869	1.0811	2.1499	4.8407	5.6045	2.4750	4.2886		2.4850
H12	3.8630	3.3848	3.3869	2.1383	2.1499	1.0811	5.6045	4.8407	4.2886	2.4750	2.4850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.777	C1	C2	Cl8	121.413
C1	C3	C5	120.234	C1	C3	H9	118.880
C2	C1	C3	119.777	C2	C1	Cl7	121.413
C2	C4	C6	120.234	C2	C4	H10	118.880
C3	C1	Cl7	118.810	C3	C5	C6	119.989
C3	C5	H11	119.575	C4	C2	Cl8	118.810
C4	C6	C5	119.989	C4	C6	H12	119.575
C5	C3	H9	120.887	C5	C6	H12	120.436
C6	C4	H10	120.887	C6	C5	H11	120.436

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

using model chemistry: B3LYP/cc-pVTZ

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	0.053
2	C	0.053
3	C	-0.100
4	C	-0.100
5	C	-0.101
6	C	-0.101
7	Cl	-0.094
8	Cl	-0.094
9	H	0.126
10	H	0.126
11	H	0.116
12	H	0.116

<r²>	361.210
(<r²>)^1/2	19.006

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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