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	hartrees
Energy at 0K	-1151.536807
Energy at 298.15K	-1151.540963
HF Energy	-1151.536807
Nuclear repulsion energy	450.518114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3226	3121	0.30
2	A₁	3217	3112	2.68
3	A₁	3186	3082	6.26
4	A₁	1613	1560	23.82
5	A₁	1434	1387	13.94
6	A₁	1127	1090	19.43
7	A₁	1090	1055	20.67
8	A₁	1004	971	4.55
9	A₁	663	642	2.28
10	A₁	396	383	3.45
11	A₁	193	187	0.40
12	A₂	896	867	0.00
13	A₂	541	523	0.00
14	A₂	202	195	0.00
15	B₁	978	946	0.05
16	B₁	874	845	12.36
17	B₁	778	752	40.20
18	B₁	680	658	13.32
19	B₁	440	425	4.65
20	B₁	166	161	0.09
21	B₂	3213	3108	1.43
22	B₂	1612	1559	79.22
23	B₂	1479	1430	72.47
24	B₂	1352	1308	0.18
25	B₂	1286	1244	4.12
26	B₂	1178	1139	0.25
27	B₂	1092	1056	24.42
28	B₂	780	754	92.47
29	B₂	425	411	5.17
30	B₂	360	348	0.35

Atom	y (Å)	z (Å)
C1	0.000	2.083
C2	1.218	1.395
C3	-1.218	1.395
C4	1.196	-0.001
C5	-1.196	-0.001
C6	0.000	-0.723
Cl7	2.712	-0.886
Cl8	-2.712	-0.886
H9	0.000	3.173
H10	2.166	1.928
H11	-2.166	1.928
H12	0.000	-1.810

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3983	1.3983	2.4029	2.4029	2.8060	4.0207	4.0207	1.0903	2.1718	2.1718	3.8929
C2	1.3983		2.4352	1.3968	2.7885	2.4435	2.7268	4.5435	2.1548	1.0881	3.4256	3.4288
C3	1.3983	2.4352		2.7885	1.3968	2.4435	4.5435	2.7268	2.1548	3.4256	1.0881	3.4288
C4	2.4029	1.3968	2.7885		2.3917	1.3968	1.7551	4.0065	3.3923	2.1598	3.8765	2.1683
C5	2.4029	2.7885	1.3968	2.3917		1.3968	4.0065	1.7551	3.3923	3.8765	2.1598	2.1683
C6	2.8060	2.4435	2.4435	1.3968	1.3968		2.7168	2.7168	3.8963	3.4238	3.4238	1.0869
Cl7	4.0207	2.7268	4.5435	1.7551	4.0065	2.7168		5.4238	4.8814	2.8662	5.6315	2.8651
Cl8	4.0207	4.5435	2.7268	4.0065	1.7551	2.7168	5.4238		4.8814	5.6315	2.8662	2.8651
H9	1.0903	2.1548	2.1548	3.3923	3.3923	3.8963	4.8814	4.8814		2.4986	2.4986	4.9832
H10	2.1718	1.0881	3.4256	2.1598	3.8765	3.4238	2.8662	5.6315	2.4986		4.3326	4.3206
H11	2.1718	3.4256	1.0881	3.8765	2.1598	3.4238	5.6315	2.8662	2.4986	4.3326		4.3206
H12	3.8929	3.4288	3.4288	2.1683	2.1683	1.0869	2.8651	2.8651	4.9832	4.3206	4.3206

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.560	C1	C2	H10	121.225
C1	C3	C5	118.560	C1	C3	H11	121.225
C2	C1	C3	121.095	C2	C1	H9	119.453
C2	C4	C6	122.007	C2	C4	Cl7	119.361
C3	C1	H9	119.453	C3	C5	C6	122.007
C3	C5	Cl8	119.361	C4	C2	H10	120.214
C4	C6	C5	117.770	C4	C6	H12	121.115
C5	C3	H11	120.214	C5	C6	H12	121.115
C6	C4	Cl7	118.632	C6	C5	Cl8	118.632

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

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	0.787
2	C	0.300
3	C	0.300
4	C	0.346
5	C	0.346
6	C	0.747
7	Cl	-0.337
8	Cl	-0.337
9	H	-0.581
10	H	-0.540
11	H	-0.540
12	H	-0.491

<r²>	431.595
(<r²>)^1/2	20.775

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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