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	hartrees
Energy at 0K	-1151.266470
Energy at 298.15K	-1151.270708
HF Energy	-1151.266470
Nuclear repulsion energy	470.330248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3226	3102	3.19
2	A₁	3210	3086	6.25
3	A₁	1622	1559	3.61
4	A₁	1490	1433	66.14
5	A₁	1341	1289	1.00
6	A₁	1181	1136	3.31
7	A₁	1158	1114	43.26
8	A₁	1064	1023	6.59
9	A₁	670	644	15.54
10	A₁	486	467	6.17
11	A₁	199	191	0.01
12	A₂	984	946	0.00
13	A₂	878	844	0.00
14	A₂	722	694	0.00
15	A₂	526	506	0.00
16	A₂	138	133	0.00
17	B₁	950	913	1.66
18	B₁	770	741	51.41
19	B₁	449	432	3.19
20	B₁	237	228	0.50
21	B₂	3222	3098	2.35
22	B₂	3197	3074	1.12
23	B₂	1629	1566	6.43
24	B₂	1460	1404	19.18
25	B₂	1271	1222	3.26
26	B₂	1153	1108	1.60
27	B₂	1040	1000	35.85
28	B₂	752	723	18.31
29	B₂	433	416	0.66
30	B₂	338	325	0.12

Atom	y (Å)	z (Å)
C1	0.699	-0.031
C2	-0.699	-0.031
C3	1.390	1.178
C4	-1.390	1.178
C5	0.695	2.380
C6	-0.695	2.380
Cl7	1.595	-1.508
Cl8	-1.595	-1.508
H9	2.474	1.159
H10	-2.474	1.159
H11	1.245	3.315
H12	-1.245	3.315

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3972	1.3924	2.4132	2.4104	2.7845	1.7283	2.7286	2.1369	3.3882	3.3900	3.8693
C2	1.3972		2.4132	1.3924	2.7845	2.4104	2.7286	1.7283	3.3882	2.1369	3.8693	3.3900
C3	1.3924	2.4132		2.7803	1.3882	2.4071	2.6937	4.0159	1.0840	3.8641	2.1420	3.3930
C4	2.4132	1.3924	2.7803		2.4071	1.3882	4.0159	2.6937	3.8641	1.0840	3.3930	2.1420
C5	2.4104	2.7845	1.3882	2.4071		1.3910	3.9905	4.5125	2.1573	3.3965	1.0849	2.1543
C6	2.7845	2.4104	2.4071	1.3882	1.3910		4.5125	3.9905	3.3965	2.1573	2.1543	1.0849
Cl7	1.7283	2.7286	2.6937	4.0159	3.9905	4.5125		3.1909	2.8077	4.8653	4.8357	5.5974
Cl8	2.7286	1.7283	4.0159	2.6937	4.5125	3.9905	3.1909		4.8653	2.8077	5.5974	4.8357
H9	2.1369	3.3882	1.0840	3.8641	2.1573	3.3965	2.8077	4.8653		4.9479	2.4818	4.2991
H10	3.3882	2.1369	3.8641	1.0840	3.3965	2.1573	4.8653	2.8077	4.9479		4.2991	2.4818
H11	3.3900	3.8693	2.1420	3.3930	1.0849	2.1543	4.8357	5.5974	2.4818	4.2991		2.4905
H12	3.8693	3.3900	3.3930	2.1420	2.1543	1.0849	5.5974	4.8357	4.2991	2.4818	2.4905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.778	C1	C2	Cl8	121.260
C1	C3	C5	120.195	C1	C3	H9	118.765
C2	C1	C3	119.778	C2	C1	Cl7	121.260
C2	C4	C6	120.195	C2	C4	H10	118.765
C3	C1	Cl7	118.961	C3	C5	C6	120.027
C3	C5	H11	119.525	C4	C2	Cl8	118.961
C4	C6	C5	120.027	C4	C6	H12	119.525
C5	C3	H9	121.040	C5	C6	H12	120.448
C6	C4	H10	121.040	C6	C5	H11	120.448

All results from a given calculation for C₆H₄Cl₂ (1,2-dichlorobenzene)

using model chemistry: B3PW91/6-31G(2df,p)

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	0.115
2	C	0.115
3	C	-0.162
4	C	-0.162
5	C	-0.134
6	C	-0.134
7	Cl	-0.117
8	Cl	-0.117
9	H	0.157
10	H	0.157
11	H	0.141
12	H	0.141

<r²>	358.763
(<r²>)^1/2	18.941

All results from a given calculation for C6H4Cl2 (1,2-dichlorobenzene)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,2-dichlorobenzene)