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	hartrees
Energy at 0K	-1137.913366
Energy at 298.15K	-1137.916919
HF Energy	-1137.913366
Nuclear repulsion energy	441.902603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3419	3124	0.28
2	A₁	3418	3123	45.19
3	A₁	3395	3101	1.70
4	A₁	1659	1515	28.10
5	A₁	1483	1355	17.15
6	A₁	1207	1102	20.58
7	A₁	1122	1025	1.30
8	A₁	1017	929	3.71
9	A₁	682	623	1.35
10	A₁	402	367	2.87
11	A₁	184	168	1.66
12	A₂	919	839	0.00
13	A₂	521	476	0.00
14	A₂	204	186	0.00
15	B₁	1000	914	0.20
16	B₁	885	809	11.28
17	B₁	790	721	34.22
18	B₁	683	624	3.62
19	B₁	432	394	0.84
20	B₁	164	150	0.48
21	B₂	3412	3118	28.53
22	B₂	1664	1520	62.48
23	B₂	1537	1405	85.30
24	B₂	1358	1241	0.51
25	B₂	1313	1200	3.24
26	B₂	1210	1105	0.01
27	B₂	1126	1029	28.64
28	B₂	829	758	52.26
29	B₂	428	391	3.19
30	B₂	343	313	0.05

Atom	y (Å)	z (Å)
C1	0.000	2.118
C2	1.231	1.420
C3	-1.231	1.420
C4	1.213	0.002
C5	-1.213	0.002
C6	0.000	-0.732
Cl7	2.775	-0.903
Cl8	-2.775	-0.903
H9	0.000	3.222
H10	2.192	1.962
H11	-2.192	1.962
H12	0.000	-1.836

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4143	1.4143	2.4384	2.4384	2.8497	4.1018	4.1018	1.1047	2.1977	2.1977	3.9531
C2	1.4143		2.4611	1.4183	2.8251	2.4794	2.7898	4.6307	2.1820	1.1035	3.4653	3.4807
C3	1.4143	2.4611		2.8251	1.4183	2.4794	4.6307	2.7898	2.1820	3.4653	1.1035	3.4807
C4	2.4384	1.4183	2.8251		2.4255	1.4178	1.8057	4.0895	3.4409	2.1906	3.9285	2.2018
C5	2.4384	2.8251	1.4183	2.4255		1.4178	4.0895	1.8057	3.4409	3.9285	2.1906	2.2018
C6	2.8497	2.4794	2.4794	1.4178	1.4178		2.7806	2.7806	3.9545	3.4731	3.4731	1.1034
Cl7	4.1018	2.7898	4.6307	1.8057	4.0895	2.7806		5.5507	4.9717	2.9231	5.7342	2.9279
Cl8	4.1018	4.6307	2.7898	4.0895	1.8057	2.7806	5.5507		4.9717	5.7342	2.9231	2.9279
H9	1.1047	2.1820	2.1820	3.4409	3.4409	3.9545	4.9717	4.9717		2.5288	2.5288	5.0578
H10	2.1977	1.1035	3.4653	2.1906	3.9285	3.4731	2.9231	5.7342	2.5288		4.3844	4.3846
H11	2.1977	3.4653	1.1035	3.9285	2.1906	3.4731	5.7342	2.9231	2.5288	4.3844		4.3846
H12	3.9531	3.4807	3.4807	2.2018	2.2018	1.1034	2.9279	2.9279	5.0578	4.3846	4.3846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.817	C1	C2	H10	121.090
C1	C3	C5	118.817	C1	C3	H11	121.090
C2	C1	C3	120.930	C2	C1	H9	119.535
C2	C4	C6	121.913	C2	C4	Cl7	119.356
C3	C1	H9	119.535	C3	C5	C6	121.913
C3	C5	Cl8	119.356	C4	C2	H10	120.093
C4	C6	C5	117.610	C4	C6	H12	121.195
C5	C3	H11	120.093	C5	C6	H12	121.195
C6	C4	Cl7	118.731	C6	C5	Cl8	118.731

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

using model chemistry: PBEPBE/STO-3G

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	-0.071
2	C	-0.077
3	C	-0.077
4	C	0.029
5	C	0.029
6	C	-0.075
7	Cl	-0.099
8	Cl	-0.099
9	H	0.103
10	H	0.109
11	H	0.109
12	H	0.120

<r²>	446.081
(<r²>)^1/2	21.121

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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