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	hartrees
Energy at 0K	-1151.465583
Energy at 298.15K	-1151.469665
HF Energy	-1151.465583
Nuclear repulsion energy	451.504216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3126	0.09
2	A₁	3163	3118	3.52
3	A₁	3132	3088	6.89
4	A₁	1574	1552	27.06
5	A₁	1412	1392	11.02
6	A₁	1104	1089	14.63
7	A₁	1074	1059	26.05
8	A₁	999	985	3.48
9	A₁	662	653	2.29
10	A₁	391	385	3.95
11	A₁	195	192	0.31
12	A₂	880	867	0.00
13	A₂	534	527	0.00
14	A₂	194	192	0.00
15	B₁	957	944	0.16
16	B₁	865	853	13.62
17	B₁	764	753	33.41
18	B₁	676	666	16.17
19	B₁	433	427	3.88
20	B₁	160	158	0.06
21	B₂	3158	3114	2.16
22	B₂	1573	1551	76.87
23	B₂	1460	1440	71.53
24	B₂	1326	1308	0.39
25	B₂	1273	1255	3.17
26	B₂	1167	1151	0.68
27	B₂	1074	1059	26.88
28	B₂	765	755	94.86
29	B₂	423	417	6.78
30	B₂	363	358	0.55

Atom	y (Å)	z (Å)
C1	0.000	2.077
C2	1.214	1.391
C3	-1.214	1.391
C4	1.196	-0.003
C5	-1.196	-0.003
C6	0.000	-0.719
Cl7	2.708	-0.883
Cl8	-2.708	-0.883
H9	0.000	3.163
H10	2.158	1.923
H11	-2.158	1.923
H12	0.000	-1.801

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3944	1.3944	2.3996	2.3996	2.7961	4.0124	4.0124	1.0857	2.1638	2.1638	3.8788
C2	1.3944		2.4279	1.3942	2.7844	2.4344	2.7215	4.5340	2.1477	1.0836	3.4139	3.4157
C3	1.3944	2.4279		2.7844	1.3942	2.4344	4.5340	2.7215	2.1477	3.4139	1.0836	3.4157
C4	2.3996	1.3942	2.7844		2.3927	1.3942	1.7496	4.0026	3.3843	2.1526	3.8680	2.1601
C5	2.3996	2.7844	1.3942	2.3927		1.3942	4.0026	1.7496	3.3843	3.8680	2.1526	2.1601
C6	2.7961	2.4344	2.4344	1.3942	1.3942		2.7132	2.7132	3.8818	3.4113	3.4113	1.0826
Cl7	4.0124	2.7215	4.5340	1.7496	4.0026	2.7132		5.4164	4.8690	2.8596	5.6176	2.8596
Cl8	4.0124	4.5340	2.7215	4.0026	1.7496	2.7132	5.4164		4.8690	5.6176	2.8596	2.8596
H9	1.0857	2.1477	2.1477	3.3843	3.3843	3.8818	4.8690	4.8690		2.4891	2.4891	4.9644
H10	2.1638	1.0836	3.4139	2.1526	3.8680	3.4113	2.8596	5.6176	2.4891		4.3165	4.3045
H11	2.1638	3.4139	1.0836	3.8680	2.1526	3.4113	5.6176	2.8596	2.4891	4.3165		4.3045
H12	3.8788	3.4157	3.4157	2.1601	2.1601	1.0826	2.8596	2.8596	4.9644	4.3045	4.3045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.788	C1	C2	H10	121.077
C1	C3	C5	118.788	C1	C3	H11	121.077
C2	C1	C3	121.031	C2	C1	H9	119.484
C2	C4	C6	121.553	C2	C4	Cl7	119.508
C3	C1	H9	119.484	C3	C5	C6	121.553
C3	C5	Cl8	119.508	C4	C2	H10	120.135
C4	C6	C5	118.287	C4	C6	H12	120.857
C5	C3	H11	120.135	C5	C6	H12	120.857
C6	C4	Cl7	118.939	C6	C5	Cl8	118.939

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

using model chemistry: B97D3/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	-0.069
2	C	-0.106
3	C	-0.106
4	C	0.075
5	C	0.075
6	C	-0.104
7	Cl	-0.111
8	Cl	-0.111
9	H	0.107
10	H	0.113
11	H	0.113
12	H	0.123

<r²>	429.863
(<r²>)^1/2	20.733

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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