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	hartrees
Energy at 0K	-1150.985432
Energy at 298.15K	-1150.989651
HF Energy	-1150.545573
Nuclear repulsion energy	449.679149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3249	3249	0.00
2	A_g	1622	1622	0.00
3	A_g	1203	1203	0.00
4	A_g	1121	1121	0.00
5	A_g	759	759	0.00
6	A_g	332	332	0.00
7	A_u	955	955	0.00
8	A_u	422	422	0.00
9	B_1g	843	843	0.00
10	B_1u	3234	3234	0.81
11	B_1u	1511	1511	102.01
12	B_1u	1116	1116	99.32
13	B_1u	1024	1024	52.77
14	B_1u	556	556	30.56
15	B_2g	964	964	0.00
16	B_2g	716	716	0.00
17	B_2g	301	301	0.00
18	B_2u	3248	3248	0.59
19	B_2u	1424	1424	7.24
20	B_2u	1348	1348	0.03
21	B_2u	1128	1128	4.95
22	B_2u	222	222	1.16
23	B_3g	3235	3235	0.00
24	B_3g	1621	1621	0.00
25	B_3g	1318	1318	0.00
26	B_3g	636	636	0.00
27	B_3g	356	356	0.00
28	B_3u	846	846	44.77
29	B_3u	503	503	10.90
30	B_3u	104	104	0.72

Atom	y (Å)	z (Å)
C1	0.000	1.379
C2	0.000	-1.379
C3	1.211	0.695
C4	-1.211	0.695
C5	-1.211	-0.695
C6	1.211	-0.695
Cl7	0.000	3.119
Cl8	0.000	-3.119
H9	2.143	1.244
H10	-2.143	1.244
H11	-2.143	-1.244
H12	2.143	-1.244

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7573	1.3904	1.3904	2.4016	2.4016	1.7402	4.4975	2.1468	2.1468	3.3866	3.3866
C2	2.7573		2.4016	2.4016	1.3904	1.3904	4.4975	1.7402	3.3866	3.3866	2.1468	2.1468
C3	1.3904	2.4016		2.4217	2.7926	1.3906	2.7092	4.0017	1.0813	3.3980	3.8738	2.1515
C4	1.3904	2.4016	2.4217		1.3906	2.7926	2.7092	4.0017	3.3980	1.0813	2.1515	3.8738
C5	2.4016	1.3904	2.7926	1.3906		2.4217	4.0017	2.7092	3.8738	2.1515	1.0813	3.3980
C6	2.4016	1.3904	1.3906	2.7926	2.4217		4.0017	2.7092	2.1515	3.8738	3.3980	1.0813
Cl7	1.7402	4.4975	2.7092	2.7092	4.0017	4.0017		6.2377	2.8471	2.8471	4.8605	4.8605
Cl8	4.4975	1.7402	4.0017	4.0017	2.7092	2.7092	6.2377		4.8605	4.8605	2.8471	2.8471
H9	2.1468	3.3866	1.0813	3.3980	3.8738	2.1515	2.8471	4.8605		4.2852	4.9550	2.4879
H10	2.1468	3.3866	3.3980	1.0813	2.1515	3.8738	2.8471	4.8605	4.2852		2.4879	4.9550
H11	3.3866	2.1468	3.8738	2.1515	1.0813	3.3980	4.8605	2.8471	4.9550	2.4879		4.2852
H12	3.3866	2.1468	2.1515	3.8738	3.3980	1.0813	4.8605	2.8471	2.4879	4.9550	4.2852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.439	C1	C3	H9	120.070
C1	C4	C5	119.439	C1	C4	H10	120.070
C2	C5	C4	119.439	C2	C5	H11	120.070
C2	C6	C3	119.439	C2	C6	H12	120.070
C3	C1	C4	121.123	C3	C1	Cl7	119.439
C3	C6	H12	120.491	C4	C1	Cl7	119.439
C4	C5	H11	120.491	C5	C2	C6	121.123
C5	C2	Cl8	119.439	C5	C4	H10	120.491
C6	C2	Cl8	119.439	C6	C3	H9	120.491

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C6H4Cl2 (1,4-dichlorobenzene)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)