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	hartrees
Energy at 0K	-1151.509502
Energy at 298.15K	-1151.513733
HF Energy	-1151.509502
Nuclear repulsion energy	466.665288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	3118	3.12
2	A₁	3198	3104	6.09
3	A₁	1611	1563	5.02
4	A₁	1478	1434	60.76
5	A₁	1326	1287	0.92
6	A₁	1175	1140	0.86
7	A₁	1141	1107	44.99
8	A₁	1055	1024	10.10
9	A₁	668	648	15.24
10	A₁	478	464	7.80
11	A₁	199	193	0.02
12	A₂	995	965	0.00
13	A₂	866	840	0.00
14	A₂	719	698	0.00
15	A₂	530	514	0.00
16	A₂	136	132	0.00
17	B₁	957	928	1.35
18	B₁	757	735	63.40
19	B₁	450	437	5.13
20	B₁	235	228	1.02
21	B₂	3210	3115	1.95
22	B₂	3186	3092	1.30
23	B₂	1614	1566	8.63
24	B₂	1445	1402	17.51
25	B₂	1264	1226	3.01
26	B₂	1142	1108	0.77
27	B₂	1025	995	37.92
28	B₂	743	721	19.28
29	B₂	424	412	0.73
30	B₂	337	327	0.38

Atom	y (Å)	z (Å)
C1	0.701	-0.025
C2	-0.701	-0.025
C3	1.398	1.188
C4	-1.398	1.188
C5	0.699	2.396
C6	-0.699	2.396
Cl7	1.612	-1.521
Cl8	-1.612	-1.521
H9	2.486	1.171
H10	-2.486	1.171
H11	1.251	3.336
H12	-1.251	3.336

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4023	1.3986	2.4241	2.4208	2.7965	1.7516	2.7548	2.1490	3.4046	3.4051	3.8863
C2	1.4023		2.4241	1.3986	2.7965	2.4208	2.7548	1.7516	3.4046	2.1490	3.8863	3.4051
C3	1.3986	2.4241		2.7955	1.3955	2.4198	2.7176	4.0493	1.0887	3.8841	2.1526	3.4100
C4	2.4241	1.3986	2.7955		2.4198	1.3955	4.0493	2.7176	3.8841	1.0887	3.4100	2.1526
C5	2.4208	2.7965	1.3955	2.4198		1.3980	4.0220	4.5479	2.1665	3.4125	1.0898	2.1646
C6	2.7965	2.4208	2.4198	1.3955	1.3980		4.5479	4.0220	3.4125	2.1665	2.1646	1.0898
Cl7	1.7516	2.7548	2.7176	4.0493	4.0220	4.5479		3.2237	2.8311	4.9036	4.8701	5.6377
Cl8	2.7548	1.7516	4.0493	2.7176	4.5479	4.0220	3.2237		4.9036	2.8311	5.6377	4.8701
H9	2.1490	3.4046	1.0887	3.8841	2.1665	3.4125	2.8311	4.9036		4.9726	2.4918	4.3186
H10	3.4046	2.1490	3.8841	1.0887	3.4125	2.1665	4.9036	2.8311	4.9726		4.3186	2.4918
H11	3.4051	3.8863	2.1526	3.4100	1.0898	2.1646	4.8701	5.6377	2.4918	4.3186		2.5020
H12	3.8863	3.4051	3.4100	2.1526	2.1646	1.0898	5.6377	4.8701	4.3186	2.4918	2.5020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.872	C1	C2	Cl8	121.326
C1	C3	C5	120.082	C1	C3	H9	119.006
C2	C1	C3	119.872	C2	C1	Cl7	121.326
C2	C4	C6	120.082	C2	C4	H10	119.006
C3	C1	Cl7	118.802	C3	C5	C6	120.046
C3	C5	H11	119.522	C4	C2	Cl8	118.802
C4	C6	C5	120.046	C4	C6	H12	119.522
C5	C3	H9	120.912	C5	C6	H12	120.431
C6	C4	H10	120.912	C6	C5	H11	120.431

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	0.265
2	C	0.265
3	C	0.717
4	C	0.717
5	C	0.668
6	C	0.668
7	Cl	-0.198
8	Cl	-0.198
9	H	-0.722
10	H	-0.722
11	H	-0.731
12	H	-0.731

<r²>	365.108
(<r²>)^1/2	19.108

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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