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	hartrees
Energy at 0K	-1151.480289
Energy at 298.15K	-1151.484575
HF Energy	-1151.480289
Nuclear repulsion energy	470.174635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3126	3.16
2	A₁	3236	3111	5.03
3	A₁	1651	1587	5.09
4	A₁	1501	1443	68.47
5	A₁	1366	1313	1.75
6	A₁	1177	1131	25.50
7	A₁	1164	1119	22.43
8	A₁	1071	1030	6.46
9	A₁	670	644	16.94
10	A₁	488	469	6.25
11	A₁	213	205	0.01
12	A₂	1005	966	0.00
13	A₂	878	844	0.00
14	A₂	719	691	0.00
15	A₂	527	506	0.00
16	A₂	138	133	0.00
17	B₁	968	931	1.25
18	B₁	768	738	50.69
19	B₁	449	431	4.89
20	B₁	237	228	0.98
21	B₂	3247	3121	2.03
22	B₂	3223	3098	0.90
23	B₂	1662	1597	8.13
24	B₂	1467	1410	18.11
25	B₂	1267	1217	2.58
26	B₂	1153	1108	1.06
27	B₂	1043	1002	37.00
28	B₂	752	723	18.40
29	B₂	433	417	0.49
30	B₂	338	325	0.16

Atom	y (Å)	z (Å)
C1	0.698	-0.030
C2	-0.698	-0.030
C3	1.389	1.179
C4	-1.389	1.179
C5	0.695	2.381
C6	-0.695	2.381
Cl7	1.595	-1.509
Cl8	-1.595	-1.509
H9	2.476	1.158
H10	-2.476	1.158
H11	1.247	3.319
H12	-1.247	3.319

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3970	1.3918	2.4119	2.4107	2.7846	1.7299	2.7294	2.1385	3.3900	3.3937	3.8733
C2	1.3970		2.4119	1.3918	2.7846	2.4107	2.7294	1.7299	3.3900	2.1385	3.8733	3.3937
C3	1.3918	2.4119		2.7776	1.3879	2.4060	2.6957	4.0161	1.0878	3.8653	2.1452	3.3958
C4	2.4119	1.3918	2.7776		2.4060	1.3879	4.0161	2.6957	3.8653	1.0878	3.3958	2.1452
C5	2.4107	2.7846	1.3879	2.4060		1.3907	3.9927	4.5143	2.1603	3.3992	1.0887	2.1575
C6	2.7846	2.4107	2.4060	1.3879	1.3907		4.5143	3.9927	3.3992	2.1603	2.1575	1.0887
Cl7	1.7299	2.7294	2.6957	4.0161	3.9927	4.5143		3.1906	2.8093	4.8677	4.8408	5.6030
Cl8	2.7294	1.7299	4.0161	2.6957	4.5143	3.9927	3.1906		4.8677	2.8093	5.6030	4.8408
H9	2.1385	3.3900	1.0878	3.8653	2.1603	3.3992	2.8093	4.8677		4.9529	2.4858	4.3054
H10	3.3900	2.1385	3.8653	1.0878	3.3992	2.1603	4.8677	2.8093	4.9529		4.3054	2.4858
H11	3.3937	3.8733	2.1452	3.3958	1.0887	2.1575	4.8408	5.6030	2.4858	4.3054		2.4950
H12	3.8733	3.3937	3.3958	2.1452	2.1575	1.0887	5.6030	4.8408	4.3054	2.4858	2.4950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.735	C1	C2	Cl8	121.227
C1	C3	C5	120.286	C1	C3	H9	118.670
C2	C1	C3	119.735	C2	C1	Cl7	121.227
C2	C4	C6	120.286	C2	C4	H10	118.670
C3	C1	Cl7	119.038	C3	C5	C6	119.978
C3	C5	H11	119.547	C4	C2	Cl8	119.038
C4	C6	C5	119.978	C4	C6	H12	119.547
C5	C3	H9	121.044	C5	C6	H12	120.475
C6	C4	H10	121.044	C6	C5	H11	120.475

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

using model chemistry: B1B95/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	-0.106
2	C	-0.106
3	C	0.114
4	C	0.114
5	C	0.020
6	C	0.020
7	Cl	-0.041
8	Cl	-0.041
9	H	0.009
10	H	0.009
11	H	0.004
12	H	0.004

<r²>	359.206
(<r²>)^1/2	18.953

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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