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	hartrees
Energy at 0K	-1151.452023
Energy at 298.15K	-1151.456230
HF Energy	-1151.452023
Nuclear repulsion energy	467.075522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3222	3102	3.95
2	A₁	3207	3087	7.48
3	A₁	1616	1556	4.62
4	A₁	1494	1438	60.97
5	A₁	1327	1277	0.99
6	A₁	1187	1143	0.34
7	A₁	1144	1102	49.41
8	A₁	1059	1019	12.11
9	A₁	670	645	16.51
10	A₁	479	461	8.58
11	A₁	202	194	0.03
12	A₂	993	955	0.00
13	A₂	867	834	0.00
14	A₂	714	688	0.00
15	A₂	525	505	0.00
16	A₂	135	130	0.00
17	B₁	956	920	1.56
18	B₁	763	735	71.03
19	B₁	449	432	5.64
20	B₁	235	226	1.30
21	B₂	3218	3098	3.45
22	B₂	3195	3075	1.40
23	B₂	1624	1564	10.12
24	B₂	1464	1410	18.20
25	B₂	1278	1231	3.52
26	B₂	1152	1109	1.31
27	B₂	1039	1000	41.51
28	B₂	747	719	21.07
29	B₂	429	413	0.68
30	B₂	339	327	0.50

Atom	y (Å)	z (Å)
C1	0.701	-0.027
C2	-0.701	-0.027
C3	1.395	1.186
C4	-1.395	1.186
C5	0.699	2.394
C6	-0.699	2.394
Cl7	1.614	-1.519
Cl8	-1.614	-1.519
H9	2.480	1.170
H10	-2.480	1.170
H11	1.249	3.329
H12	-1.249	3.329

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4019	1.3983	2.4224	2.4212	2.7966	1.7482	2.7533	2.1445	3.3988	3.4012	3.8820
C2	1.4019		2.4224	1.3983	2.7966	2.4212	2.7533	1.7482	3.3988	2.1445	3.8820	3.4012
C3	1.3983	2.4224		2.7909	1.3942	2.4172	2.7135	4.0460	1.0845	3.8753	2.1482	3.4037
C4	2.4224	1.3983	2.7909		2.4172	1.3942	4.0460	2.7135	3.8753	1.0845	3.4037	2.1482
C5	2.4212	2.7966	1.3942	2.4172		1.3971	4.0179	4.5445	2.1610	3.4058	1.0854	2.1604
C6	2.7966	2.4212	2.4172	1.3942	1.3971		4.5445	4.0179	3.4058	2.1610	2.1604	1.0854
Cl7	1.7482	2.7533	2.7135	4.0460	4.0179	4.5445		3.2274	2.8248	4.8976	4.8616	5.6299
Cl8	2.7533	1.7482	4.0460	2.7135	4.5445	4.0179	3.2274		4.8976	2.8248	5.6299	4.8616
H9	2.1445	3.3988	1.0845	3.8753	2.1610	3.4058	2.8248	4.8976		4.9597	2.4854	4.3086
H10	3.3988	2.1445	3.8753	1.0845	3.4058	2.1610	4.8976	2.8248	4.9597		4.3086	2.4854
H11	3.4012	3.8820	2.1482	3.4037	1.0854	2.1604	4.8616	5.6299	2.4854	4.3086		2.4976
H12	3.8820	3.4012	3.4037	2.1482	2.1604	1.0854	5.6299	4.8616	4.3086	2.4854	2.4976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.779	C1	C2	Cl8	121.472
C1	C3	C5	120.231	C1	C3	H9	118.938
C2	C1	C3	119.779	C2	C1	Cl7	121.472
C2	C4	C6	120.231	C2	C4	H10	118.938
C3	C1	Cl7	118.748	C3	C5	C6	119.989
C3	C5	H11	119.550	C4	C2	Cl8	118.748
C4	C6	C5	119.989	C4	C6	H12	119.550
C5	C3	H9	120.831	C5	C6	H12	120.460
C6	C4	H10	120.831	C6	C5	H11	120.460

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

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.246
2	C	-0.246
3	C	-0.199
4	C	-0.199
5	C	-0.067
6	C	-0.067
7	Cl	0.224
8	Cl	0.224
9	H	0.151
10	H	0.151
11	H	0.137
12	H	0.137

<r²>	364.614
(<r²>)^1/2	19.095

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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