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	hartrees
Energy at 0K	-1151.615900
Energy at 298.15K	-1151.620071
HF Energy	-1151.615900
Nuclear repulsion energy	452.851783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3104	0.48
2	A₁	3207	3095	1.87
3	A₁	3175	3065	5.37
4	A₁	1608	1552	24.80
5	A₁	1439	1389	12.97
6	A₁	1126	1087	18.67
7	A₁	1091	1053	21.11
8	A₁	1010	975	3.71
9	A₁	666	643	2.31
10	A₁	396	382	3.34
11	A₁	192	185	0.38
12	A₂	914	882	0.00
13	A₂	543	524	0.00
14	A₂	201	194	0.00
15	B₁	991	957	0.15
16	B₁	893	862	12.18
17	B₁	791	764	38.08
18	B₁	687	663	14.56
19	B₁	438	422	4.16
20	B₁	166	161	0.08
21	B₂	3202	3091	0.87
22	B₂	1606	1550	76.74
23	B₂	1490	1438	71.15
24	B₂	1337	1290	0.96
25	B₂	1293	1248	3.63
26	B₂	1183	1141	0.41
27	B₂	1092	1054	26.12
28	B₂	780	753	90.31
29	B₂	424	410	5.00
30	B₂	357	344	0.32

Atom	y (Å)	z (Å)
C1	0.000	2.072
C2	1.211	1.388
C3	-1.211	1.388
C4	1.191	-0.002
C5	-1.191	-0.002
C6	0.000	-0.717
Cl7	2.699	-0.881
Cl8	-2.699	-0.881
H9	0.000	3.155
H10	2.153	1.917
H11	-2.153	1.917
H12	0.000	-1.797

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3908	1.3908	2.3919	2.3919	2.7894	4.0008	4.0008	1.0831	2.1588	2.1588	3.8695
C2	1.3908		2.4215	1.3897	2.7751	2.4283	2.7134	4.5204	2.1424	1.0811	3.4054	3.4075
C3	1.3908	2.4215		2.7751	1.3897	2.4283	4.5204	2.7134	2.1424	3.4054	1.0811	3.4075
C4	2.3919	1.3897	2.7751		2.3829	1.3897	1.7452	3.9886	3.3744	2.1468	3.8562	2.1549
C5	2.3919	2.7751	1.3897	2.3829		1.3897	3.9886	1.7452	3.3744	3.8562	2.1468	2.1549
C6	2.7894	2.4283	2.4283	1.3897	1.3897		2.7040	2.7040	3.8724	3.4026	3.4026	1.0802
Cl7	4.0008	2.7134	4.5204	1.7452	3.9886	2.7040		5.3981	4.8556	2.8512	5.6014	2.8503
Cl8	4.0008	4.5204	2.7134	3.9886	1.7452	2.7040	5.3981		4.8556	5.6014	2.8512	2.8503
H9	1.0831	2.1424	2.1424	3.3744	3.3744	3.8724	4.8556	4.8556		2.4837	2.4837	4.9526
H10	2.1588	1.0811	3.4054	2.1468	3.8562	3.4026	2.8512	5.6014	2.4837		4.3065	4.2937
H11	2.1588	3.4054	1.0811	3.8562	2.1468	3.4026	5.6014	2.8512	2.4837	4.3065		4.2937
H12	3.8695	3.4075	3.4075	2.1549	2.1549	1.0802	2.8503	2.8503	4.9526	4.2937	4.2937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.684	C1	C2	H10	121.184
C1	C3	C5	118.684	C1	C3	H11	121.184
C2	C1	C3	121.041	C2	C1	H9	119.480
C2	C4	C6	121.776	C2	C4	Cl7	119.455
C3	C1	H9	119.480	C3	C5	C6	121.776
C3	C5	Cl8	119.455	C4	C2	H10	120.132
C4	C6	C5	118.039	C4	C6	H12	120.980
C5	C3	H11	120.132	C5	C6	H12	120.980
C6	C4	Cl7	118.769	C6	C5	Cl8	118.769

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	-0.001
2	C	-0.457
3	C	-0.457
4	C	0.362
5	C	0.362
6	C	-0.597
7	Cl	-0.400
8	Cl	-0.400
9	H	0.364
10	H	0.379
11	H	0.379
12	H	0.465

<r²>	427.616
(<r²>)^1/2	20.679

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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