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	hartrees
Energy at 0K	-1150.966708
Energy at 298.15K
HF Energy	-1150.588486
Nuclear repulsion energy	466.784889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3113	4.08
2	A₁	3221	3099	4.79
3	A₁	1612	1551	5.14
4	A₁	1477	1422	59.42
5	A₁	1356	1305	1.38
6	A₁	1176	1132	1.52
7	A₁	1150	1107	42.45
8	A₁	1055	1015	8.80
9	A₁	667	642	14.34
10	A₁	480	462	6.58
11	A₁	199	192	0.02
12	A₂	971	935	0.00
13	A₂	858	826	0.00
14	A₂	681	655	0.00
15	A₂	521	502	0.00
16	A₂	136	131	0.00
17	B₁	949	913	1.22
18	B₁	759	731	64.34
19	B₁	446	429	5.03
20	B₁	235	226	1.13
21	B₂	3231	3109	1.90
22	B₂	3209	3088	1.09
23	B₂	1614	1553	8.23
24	B₂	1440	1386	17.27
25	B₂	1264	1216	3.07
26	B₂	1142	1099	1.17
27	B₂	1027	989	36.50
28	B₂	745	717	17.22
29	B₂	424	408	0.53
30	B₂	336	323	0.26

Atom	y (Å)	z (Å)
C1	0.702	-0.027
C2	-0.702	-0.027
C3	1.400	1.188
C4	-1.400	1.188
C5	0.700	2.397
C6	-0.700	2.397
Cl7	1.608	-1.521
Cl8	-1.608	-1.521
H9	2.488	1.170
H10	-2.488	1.170
H11	1.252	3.337
H12	-1.252	3.337

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4039	1.4007	2.4274	2.4244	2.8006	1.7472	2.7509	2.1501	3.4073	3.4084	3.8900
C2	1.4039		2.4274	1.4007	2.8006	2.4244	2.7509	1.7472	3.4073	2.1501	3.8900	3.4084
C3	1.4007	2.4274		2.7997	1.3976	2.4236	2.7164	4.0475	1.0886	3.8881	2.1544	3.4133
C4	2.4274	1.4007	2.7997		2.4236	1.3976	4.0475	2.7164	3.8881	1.0886	3.4133	2.1544
C5	2.4244	2.8006	1.3976	2.4236		1.4003	4.0221	4.5476	2.1690	3.4166	1.0894	2.1663
C6	2.8006	2.4244	2.4236	1.3976	1.4003		4.5476	4.0221	3.4166	2.1690	2.1663	1.0894
Cl7	1.7472	2.7509	2.7164	4.0475	4.0221	4.5476		3.2159	2.8310	4.9009	4.8707	5.6370
Cl8	2.7509	1.7472	4.0475	2.7164	4.5476	4.0221	3.2159		4.9009	2.8310	5.6370	4.8707
H9	2.1501	3.4073	1.0886	3.8881	2.1690	3.4166	2.8310	4.9009		4.9765	2.4950	4.3225
H10	3.4073	2.1501	3.8881	1.0886	3.4166	2.1690	4.9009	2.8310	4.9765		4.3225	2.4950
H11	3.4084	3.8900	2.1544	3.4133	1.0894	2.1663	4.8707	5.6370	2.4950	4.3225		2.5037
H12	3.8900	3.4084	3.4133	2.1544	2.1663	1.0894	5.6370	4.8707	4.3225	2.4950	2.5037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.884	C1	C2	Cl8	121.235
C1	C3	C5	120.076	C1	C3	H9	118.951
C2	C1	C3	119.884	C2	C1	Cl7	121.235
C2	C4	C6	120.076	C2	C4	H10	118.951
C3	C1	Cl7	118.881	C3	C5	C6	120.040
C3	C5	H11	119.537	C4	C2	Cl8	118.881
C4	C6	C5	120.040	C4	C6	H12	119.537
C5	C3	H9	120.973	C5	C6	H12	120.423
C6	C4	H10	120.973	C6	C5	H11	120.423

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C6H4Cl2 (1,2-dichlorobenzene)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

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