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	hartrees
Energy at 0K	-1151.483340
Energy at 298.15K	-1151.487581
HF Energy	-1151.483340
Nuclear repulsion energy	453.415428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	3137	0.82
2	A₁	3256	3130	0.98
3	A₁	3226	3101	4.12
4	A₁	1655	1590	25.29
5	A₁	1451	1395	15.46
6	A₁	1157	1112	25.72
7	A₁	1104	1061	9.96
8	A₁	1009	969	5.15
9	A₁	670	644	1.87
10	A₁	406	390	3.24
11	A₁	198	191	0.42
12	A₂	917	881	0.00
13	A₂	551	529	0.00
14	A₂	205	197	0.00
15	B₁	999	961	0.09
16	B₁	897	862	10.63
17	B₁	794	764	30.42
18	B₁	696	669	16.19
19	B₁	445	428	3.84
20	B₁	169	163	0.06
21	B₂	3252	3125	0.32
22	B₂	1660	1596	74.71
23	B₂	1500	1442	77.04
24	B₂	1376	1322	0.01
25	B₂	1277	1227	4.81
26	B₂	1175	1130	0.13
27	B₂	1103	1060	17.88
28	B₂	802	771	85.62
29	B₂	432	415	3.66
30	B₂	365	351	0.24

Atom	y (Å)	z (Å)
C1	0.000	2.070
C2	1.210	1.386
C3	-1.210	1.386
C4	1.193	-0.004
C5	-1.193	-0.004
C6	0.000	-0.716
Cl7	2.694	-0.879
Cl8	-2.694	-0.879
H9	0.000	3.159
H10	2.158	1.918
H11	-2.158	1.918
H12	0.000	-1.803

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3897	1.3897	2.3922	2.3922	2.7860	3.9940	3.9940	1.0891	2.1635	2.1635	3.8723
C2	1.3897		2.4198	1.3899	2.7758	2.4256	2.7079	4.5132	2.1464	1.0872	3.4098	3.4103
C3	1.3897	2.4198		2.7758	1.3899	2.4256	4.5132	2.7079	2.1464	3.4098	1.0872	3.4103
C4	2.3922	1.3899	2.7758		2.3859	1.3895	1.7374	3.9839	3.3802	2.1504	3.8630	2.1583
C5	2.3922	2.7758	1.3899	2.3859		1.3895	3.9839	1.7374	3.3802	3.8630	2.1504	2.1583
C6	2.7860	2.4256	2.4256	1.3895	1.3895		2.6986	2.6986	3.8751	3.4053	3.4053	1.0862
Cl7	3.9940	2.7079	4.5132	1.7374	3.9839	2.6986		5.3873	4.8541	2.8478	5.6003	2.8475
Cl8	3.9940	4.5132	2.7079	3.9839	1.7374	2.6986	5.3873		4.8541	5.6003	2.8478	2.8475
H9	1.0891	2.1464	2.1464	3.3802	3.3802	3.8751	4.8541	4.8541		2.4896	2.4896	4.9613
H10	2.1635	1.0872	3.4098	2.1504	3.8630	3.4053	2.8478	5.6003	2.4896		4.3163	4.3009
H11	2.1635	3.4098	1.0872	3.8630	2.1504	3.4053	5.6003	2.8478	2.4896	4.3163		4.3009
H12	3.8723	3.4103	3.4103	2.1583	2.1583	1.0862	2.8475	2.8475	4.9613	4.3009	4.3009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.773	C1	C2	H10	121.244
C1	C3	C5	118.773	C1	C3	H11	121.244
C2	C1	C3	121.055	C2	C1	H9	119.473
C2	C4	C6	121.546	C2	C4	Cl7	119.557
C3	C1	H9	119.473	C3	C5	C6	121.546
C3	C5	Cl8	119.557	C4	C2	H10	119.984
C4	C6	C5	118.307	C4	C6	H12	120.847
C5	C3	H11	119.984	C5	C6	H12	120.847
C6	C4	Cl7	118.896	C6	C5	Cl8	118.896

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

using model chemistry: B1B95/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	0.014
2	C	0.116
3	C	0.116
4	C	-0.193
5	C	-0.193
6	C	0.228
7	Cl	-0.062
8	Cl	-0.062
9	H	0.011
10	H	0.006
11	H	0.006
12	H	0.014

<r²>	425.958
(<r²>)^1/2	20.639

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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