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	hartrees
Energy at 0K	-229.947747
Energy at 298.15K	-229.954041
HF Energy	-229.415588
Nuclear repulsion energy	201.961055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3224	3056	0.00	302.23	0.10	0.19
2	A_1g	993	941	0.00	49.03	0.12	0.21
3	A_2g	1436	1361	0.00	0.00	0.00	0.00
4	A_2u	685	649	122.48	0.00	0.00	0.00
5	B_1u	3183	3017	0.00	0.00	0.75	0.86
6	B_1u	1067	1012	0.00	0.00	0.00	0.00
7	B_2g	934	886	0.00	0.00	0.75	0.86
8	B_2g	678	643	0.00	0.00	0.00	0.00
9	B_2u	1320	1251	0.00	0.00	0.00	0.00
10	B_2u	1237	1173	0.00	0.00	0.00	0.00
11	E_1g	853	809	0.00	7.31	0.75	0.86
11	E_1g	853	809	0.00	7.31	0.75	0.86
12	E_1u	3210	3043	30.74	0.00	0.00	0.00
12	E_1u	3210	3043	30.74	0.00	0.00	0.00
13	E_1u	1533	1454	11.43	0.00	0.00	0.00
13	E_1u	1533	1454	11.43	0.00	0.00	0.00
14	E_1u	1057	1002	3.05	0.00	0.00	0.00
14	E_1u	1057	1002	3.05	0.00	0.00	0.00
15	E_2g	3193	3027	0.00	113.07	0.75	0.86
15	E_2g	3193	3027	0.00	113.07	0.75	0.86
16	E_2g	1599	1516	0.00	12.25	0.75	0.86
16	E_2g	1599	1516	0.00	12.25	0.75	0.86
17	E_2g	1247	1182	0.00	7.57	0.75	0.86
17	E_2g	1247	1182	0.00	7.57	0.75	0.86
18	E_2g	646	612	0.00	3.38	0.75	0.86
18	E_2g	646	612	0.00	3.38	0.75	0.86
19	E_2u	932	884	0.00	0.00	0.00	0.00
19	E_2u	932	884	0.00	0.00	0.00	0.00
20	E_2u	412	391	0.00	0.00	0.00	0.00
20	E_2u	412	391	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.407
C2	1.218	0.703
C3	1.218	-0.703
C4	0.000	-1.407
C5	-1.218	-0.703
C6	-1.218	0.703
H7	0.000	2.493
H8	2.159	1.247
H9	2.159	-1.247
H10	0.000	-2.493
H11	-2.159	-1.247
H12	-2.159	1.247

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4066	2.4364	2.8133	2.4364	1.4066	1.0868	2.1653	3.4210	3.9001	3.4210	2.1653
C2	1.4066		1.4066	2.4364	2.8133	2.4364	2.1653	1.0868	2.1653	3.4210	3.9001	3.4210
C3	2.4364	1.4066		1.4066	2.4364	2.8133	3.4210	2.1653	1.0868	2.1653	3.4210	3.9001
C4	2.8133	2.4364	1.4066		1.4066	2.4364	3.9001	3.4210	2.1653	1.0868	2.1653	3.4210
C5	2.4364	2.8133	2.4364	1.4066		1.4066	3.4210	3.9001	3.4210	2.1653	1.0868	2.1653
C6	1.4066	2.4364	2.8133	2.4364	1.4066		2.1653	3.4210	3.9001	3.4210	2.1653	1.0868
H7	1.0868	2.1653	3.4210	3.9001	3.4210	2.1653		2.4935	4.3188	4.9869	4.3188	2.4935
H8	2.1653	1.0868	2.1653	3.4210	3.9001	3.4210	2.4935		2.4935	4.3188	4.9869	4.3188
H9	3.4210	2.1653	1.0868	2.1653	3.4210	3.9001	4.3188	2.4935		2.4935	4.3188	4.9869
H10	3.9001	3.4210	2.1653	1.0868	2.1653	3.4210	4.9869	4.3188	2.4935		2.4935	4.3188
H11	3.4210	3.9001	3.4210	2.1653	1.0868	2.1653	4.3188	4.9869	4.3188	2.4935		2.4935
H12	2.1653	3.4210	3.9001	3.4210	2.1653	1.0868	2.4935	4.3188	4.9869	4.3188	2.4935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.000	C1	C2	H8	120.000
C1	C6	C5	120.000	C1	C6	H12	120.000
C2	C1	C6	120.000	C2	C1	H7	120.000
C2	C3	C4	120.000	C2	C3	H9	120.000
C3	C2	H8	120.000	C3	C4	C5	120.000
C3	C4	H10	120.000	C4	C3	H9	120.000
C4	C5	C6	120.000	C4	C5	H11	120.000
C5	C4	H10	120.000	C5	C6	H12	120.000
C6	C1	H7	120.000	C6	C5	H11	120.000

All results from a given calculation for C₆H₆ (Benzene)

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H6 (Benzene)

using model chemistry: MP2=FULL/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Benzene)