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	hartrees
Energy at 0K	-1145.568006
Energy at 298.15K	-1145.572254
HF Energy	-1145.568006
Nuclear repulsion energy	446.949439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3140	4.08
2	A₁	3253	3127	0.12
3	A₁	3223	3098	2.35
4	A₁	1625	1562	31.26
5	A₁	1466	1409	16.11
6	A₁	1153	1108	14.27
7	A₁	1109	1066	22.11
8	A₁	1040	1000	4.90
9	A₁	689	662	2.08
10	A₁	388	373	4.95
11	A₁	183	176	0.79
12	A₂	956	919	0.00
13	A₂	556	535	0.00
14	A₂	211	203	0.00
15	B₁	1034	994	1.62
16	B₁	951	915	22.93
17	B₁	820	788	40.77
18	B₁	719	691	44.38
19	B₁	458	440	7.52
20	B₁	170	164	0.07
21	B₂	3247	3121	0.24
22	B₂	1616	1553	82.27
23	B₂	1518	1459	65.67
24	B₂	1356	1304	2.77
25	B₂	1333	1281	0.57
26	B₂	1231	1183	0.31
27	B₂	1115	1072	19.87
28	B₂	773	743	90.09
29	B₂	430	413	9.09
30	B₂	346	333	0.37

Atom	y (Å)	z (Å)
C1	0.000	2.092
C2	1.213	1.401
C3	-1.213	1.401
C4	1.185	0.014
C5	-1.185	0.014
C6	0.000	-0.708
Cl7	2.753	-0.898
Cl8	-2.753	-0.898
H9	0.000	3.176
H10	2.159	1.926
H11	-2.159	1.926
H12	0.000	-1.789

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3960	1.3960	2.3918	2.3918	2.7998	4.0646	4.0646	1.0840	2.1656	2.1656	3.8809
C2	1.3960		2.4258	1.3869	2.7696	2.4326	2.7673	4.5841	2.1500	1.0824	3.4128	3.4126
C3	1.3960	2.4258		2.7696	1.3869	2.4326	4.5841	2.7673	2.1500	3.4128	1.0824	3.4126
C4	2.3918	1.3869	2.7696		2.3692	1.3873	1.8145	4.0419	3.3765	2.1461	3.8519	2.1575
C5	2.3918	2.7696	1.3869	2.3692		1.3873	4.0419	1.8145	3.3765	3.8519	2.1461	2.1575
C6	2.7998	2.4326	2.4326	1.3873	1.3873		2.7595	2.7595	3.8839	3.4059	3.4059	1.0811
Cl7	4.0646	2.7673	4.5841	1.8145	4.0419	2.7595		5.5058	4.9173	2.8863	5.6664	2.8934
Cl8	4.0646	4.5841	2.7673	4.0419	1.8145	2.7595	5.5058		4.9173	5.6664	2.8863	2.8934
H9	1.0840	2.1500	2.1500	3.3765	3.3765	3.8839	4.9173	4.9173		2.4949	2.4949	4.9650
H10	2.1656	1.0824	3.4128	2.1461	3.8519	3.4059	2.8863	5.6664	2.4949		4.3185	4.2970
H11	2.1656	3.4128	1.0824	3.8519	2.1461	3.4059	5.6664	2.8863	2.4949	4.3185		4.2970
H12	3.8809	3.4126	3.4126	2.1575	2.1575	1.0811	2.8934	2.8934	4.9650	4.2970	4.2970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.509	C1	C2	H10	121.286
C1	C3	C5	118.509	C1	C3	H11	121.286
C2	C1	C3	120.646	C2	C1	H9	119.677
C2	C4	C6	122.531	C2	C4	Cl7	119.027
C3	C1	H9	119.677	C3	C5	C6	122.531
C3	C5	Cl8	119.027	C4	C2	H10	120.205
C4	C6	C5	117.274	C4	C6	H12	121.363
C5	C3	H11	120.205	C5	C6	H12	121.363
C6	C4	Cl7	118.442	C6	C5	Cl8	118.442

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

using model chemistry: B3PW91/3-21G

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	-0.201
2	C	-0.179
3	C	-0.179
4	C	-0.297
5	C	-0.297
6	C	-0.141
7	Cl	0.133
8	Cl	0.133
9	H	0.243
10	H	0.255
11	H	0.255
12	H	0.275

<r²>	440.015
(<r²>)^1/2	20.977

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

using model chemistry: B3PW91/3-21G

States and conformations

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