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	hartrees
Energy at 0K	-1148.376327
Energy at 298.15K	-1148.381037
HF Energy	-1148.376327
Nuclear repulsion energy	449.148816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3428	3095	1.94
2	A₁	3418	3086	3.76
3	A₁	3384	3056	5.20
4	A₁	1785	1612	25.36
5	A₁	1586	1432	18.95
6	A₁	1240	1119	12.94
7	A₁	1189	1074	26.07
8	A₁	1114	1005	7.05
9	A₁	737	665	2.99
10	A₁	414	374	5.00
11	A₁	202	183	1.11
12	A₂	1100	993	0.00
13	A₂	626	565	0.00
14	A₂	230	208	0.00
15	B₁	1182	1067	1.55
16	B₁	1100	993	19.74
17	B₁	936	845	45.25
18	B₁	785	709	43.71
19	B₁	506	457	6.06
20	B₁	187	169	0.00
21	B₂	3411	3080	0.42
22	B₂	1784	1611	74.98
23	B₂	1650	1490	62.10
24	B₂	1467	1325	3.17
25	B₂	1353	1222	0.01
26	B₂	1294	1168	0.01
27	B₂	1207	1090	20.77
28	B₂	826	746	99.77
29	B₂	460	415	7.70
30	B₂	384	347	0.48

Atom	y (Å)	z (Å)
C1	0.000	2.082
C2	1.205	1.394
C3	-1.205	1.394
C4	1.182	0.014
C5	-1.182	0.014
C6	0.000	-0.699
Cl7	2.743	-0.894
Cl8	-2.743	-0.894
H9	0.000	3.154
H10	2.138	1.918
H11	-2.138	1.918
H12	0.000	-1.768

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3875	1.3875	2.3820	2.3820	2.7807	4.0473	4.0473	1.0719	2.1441	2.1441	3.8497
C2	1.3875		2.4098	1.3800	2.7574	2.4148	2.7570	4.5629	2.1328	1.0702	3.3836	3.3836
C3	1.3875	2.4098		2.7574	1.3800	2.4148	4.5629	2.7570	2.1328	3.3836	1.0702	3.3836
C4	2.3820	1.3800	2.7574		2.3648	1.3807	1.8055	4.0290	3.3549	2.1305	3.8276	2.1385
C5	2.3820	2.7574	1.3800	2.3648		1.3807	4.0290	1.8055	3.3549	3.8276	2.1305	2.1385
C6	2.7807	2.4148	2.4148	1.3807	1.3807		2.7498	2.7498	3.8525	3.3793	3.3793	1.0691
Cl7	4.0473	2.7570	4.5629	1.8055	4.0290	2.7498		5.4857	4.8897	2.8770	5.6331	2.8786
Cl8	4.0473	4.5629	2.7570	4.0290	1.8055	2.7498	5.4857		4.8897	5.6331	2.8770	2.8786
H9	1.0719	2.1328	2.1328	3.3549	3.3549	3.8525	4.8897	4.8897		2.4691	2.4691	4.9216
H10	2.1441	1.0702	3.3836	2.1305	3.8276	3.3793	2.8770	5.6331	2.4691		4.2757	4.2613
H11	2.1441	3.3836	1.0702	3.8276	2.1305	3.3793	5.6331	2.8770	2.4691	4.2757		4.2613
H12	3.8497	3.3836	3.3836	2.1385	2.1385	1.0691	2.8786	2.8786	4.9216	4.2613	4.2613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.790	C1	C2	H10	120.933
C1	C3	C5	118.790	C1	C3	H11	120.933
C2	C1	C3	120.550	C2	C1	H9	119.725
C2	C4	C6	122.020	C2	C4	Cl7	119.269
C3	C1	H9	119.725	C3	C5	C6	122.020
C3	C5	Cl8	119.269	C4	C2	H10	120.277
C4	C6	C5	117.829	C4	C6	H12	121.085
C5	C3	H11	120.277	C5	C6	H12	121.085
C6	C4	Cl7	118.711	C6	C5	Cl8	118.711

All results from a given calculation for C₆H₄Cl₂ (1,3-dichlorobenzene)

using model chemistry: HF/6-31G

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	-0.193
2	C	-0.143
3	C	-0.143
4	C	-0.316
5	C	-0.316
6	C	-0.097
7	Cl	0.112
8	Cl	0.112
9	H	0.226
10	H	0.245
11	H	0.245
12	H	0.269

<r²>	437.479
(<r²>)^1/2	20.916

All results from a given calculation for C6H4Cl2 (1,3-dichlorobenzene)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,3-dichlorobenzene)