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	hartrees
Energy at 0K	-1145.604716
Energy at 298.15K	-1145.609064
HF Energy	-1145.604716
Nuclear repulsion energy	447.669793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3104	6.16
2	A₁	3233	3100	1.03
3	A₁	3210	3077	0.84
4	A₁	1655	1586	27.28
5	A₁	1482	1421	17.27
6	A₁	1176	1127	16.02
7	A₁	1125	1079	14.86
8	A₁	1049	1006	6.05
9	A₁	697	668	1.78
10	A₁	399	383	4.28
11	A₁	184	177	0.90
12	A₂	985	944	0.00
13	A₂	570	546	0.00
14	A₂	213	205	0.00
15	B₁	1073	1028	1.07
16	B₁	996	955	21.18
17	B₁	851	816	38.23
18	B₁	734	704	46.64
19	B₁	470	450	6.53
20	B₁	168	161	0.06
21	B₂	3228	3094	2.04
22	B₂	1649	1581	76.23
23	B₂	1537	1473	60.98
24	B₂	1365	1309	2.20
25	B₂	1311	1257	0.04
26	B₂	1236	1185	0.18
27	B₂	1137	1090	18.68
28	B₂	792	759	83.55
29	B₂	438	420	6.99
30	B₂	351	336	0.15

Atom	y (Å)	z (Å)
C1	0.000	2.090
C2	1.212	1.397
C3	-1.212	1.397
C4	1.185	0.011
C5	-1.185	0.011
C6	0.000	-0.710
Cl7	2.748	-0.894
Cl8	-2.748	-0.894
H9	0.000	3.172
H10	2.158	1.921
H11	-2.158	1.921
H12	0.000	-1.791

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3957	1.3957	2.3931	2.3931	2.8002	4.0571	4.0571	1.0821	2.1642	2.1642	3.8810
C2	1.3957		2.4231	1.3866	2.7686	2.4308	2.7592	4.5752	2.1490	1.0814	3.4096	3.4106
C3	1.3957	2.4231		2.7686	1.3866	2.4308	4.5752	2.7592	2.1490	3.4096	1.0814	3.4106
C4	2.3931	1.3866	2.7686		2.3698	1.3870	1.8066	4.0361	3.3760	2.1436	3.8498	2.1565
C5	2.3931	2.7686	1.3866	2.3698		1.3870	4.0361	1.8066	3.3760	3.8498	2.1436	2.1565
C6	2.8002	2.4308	2.4308	1.3870	1.3870		2.7546	2.7546	3.8823	3.4027	3.4027	1.0808
Cl7	4.0571	2.7592	4.5752	1.8066	4.0361	2.7546		5.4968	4.9081	2.8767	5.6564	2.8910
Cl8	4.0571	4.5752	2.7592	4.0361	1.8066	2.7546	5.4968		4.9081	5.6564	2.8767	2.8910
H9	1.0821	2.1490	2.1490	3.3760	3.3760	3.8823	4.9081	4.9081		2.4941	2.4941	4.9631
H10	2.1642	1.0814	3.4096	2.1436	3.8498	3.4027	2.8767	5.6564	2.4941		4.3152	4.2935
H11	2.1642	3.4096	1.0814	3.8498	2.1436	3.4027	5.6564	2.8767	2.4941	4.3152		4.2935
H12	3.8810	3.4106	3.4106	2.1565	2.1565	1.0808	2.8910	2.8910	4.9631	4.2935	4.2935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.661	C1	C2	H10	121.263
C1	C3	C5	118.661	C1	C3	H11	121.263
C2	C1	C3	120.474	C2	C1	H9	119.763
C2	C4	C6	122.422	C2	C4	Cl7	118.965
C3	C1	H9	119.763	C3	C5	C6	122.422
C3	C5	Cl8	118.965	C4	C2	H10	120.076
C4	C6	C5	117.360	C4	C6	H12	121.320
C5	C3	H11	120.076	C5	C6	H12	121.320
C6	C4	Cl7	118.612	C6	C5	Cl8	118.612

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

using model chemistry: M06-2X/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	-0.194
2	C	-0.165
3	C	-0.165
4	C	-0.317
5	C	-0.317
6	C	-0.121
7	Cl	0.139
8	Cl	0.139
9	H	0.237
10	H	0.248
11	H	0.248
12	H	0.268

<r²>	438.996
(<r²>)^1/2	20.952

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

using model chemistry: M06-2X/3-21G

States and conformations

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