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	hartrees
Energy at 0K	-231.842711
Energy at 298.15K	-231.849071
HF Energy	-231.663518
Nuclear repulsion energy	202.371120

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	3238	3238	0.00	360.94	0.10	0.18
2	A_1g	1017	1017	0.00	54.52	0.12	0.21
3	A_2g	1426	1426	0.00	0.00	0.55	0.71
4	A_2u	700	700	109.02	0.00	0.00	0.00
5	B_1u	3195	3195	0.00	0.00	0.00	0.00
6	B_1u	1053	1053	0.00	0.00	0.00	0.00
7	B_2g	985	985	0.00	0.00	0.75	0.86
8	B_2g	697	697	0.00	0.00	0.75	0.86
9	B_2u	1369	1369	0.00	0.00	0.00	0.00
10	B_2u	1225	1225	0.00	0.00	0.00	0.00
11	E_1g	874	874	0.00	5.79	0.75	0.86
11	E_1g	874	874	0.00	5.79	0.75	0.86
12	E_1u	3224	3224	53.74	0.00	0.00	0.00
12	E_1u	3224	3224	53.75	0.00	0.00	0.00
13	E_1u	1543	1543	9.07	0.00	0.00	0.00
13	E_1u	1543	1543	9.07	0.00	0.00	0.00
14	E_1u	1078	1078	3.63	0.00	0.00	0.00
14	E_1u	1078	1078	3.63	0.00	0.00	0.00
15	E_2g	3205	3205	0.00	130.31	0.75	0.86
15	E_2g	3205	3205	0.00	130.31	0.75	0.86
16	E_2g	1650	1650	0.00	12.60	0.75	0.86
16	E_2g	1650	1650	0.00	12.60	0.75	0.86
17	E_2g	1239	1239	0.00	9.26	0.75	0.86
17	E_2g	1239	1239	0.00	9.26	0.75	0.86
18	E_2g	640	640	0.00	3.61	0.75	0.86
18	E_2g	640	640	0.00	3.61	0.75	0.86
19	E_2u	968	968	0.00	0.00	0.00	0.00
19	E_2u	968	968	0.00	0.00	0.00	0.00
20	E_2u	416	416	0.00	0.00	0.00	0.00
20	E_2u	416	416	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.404
C2	1.216	0.702
C3	1.216	-0.702
C4	0.000	-1.404
C5	-1.216	-0.702
C6	-1.216	0.702
H7	0.000	2.489
H8	2.156	1.245
H9	2.156	-1.245
H10	0.000	-2.489
H11	-2.156	-1.245
H12	-2.156	1.245

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4036	2.4310	2.8071	2.4310	1.4036	1.0857	2.1616	3.4147	3.8928	3.4147	2.1616
C2	1.4036		1.4036	2.4310	2.8071	2.4310	2.1616	1.0857	2.1616	3.4147	3.8928	3.4147
C3	2.4310	1.4036		1.4036	2.4310	2.8071	3.4147	2.1616	1.0857	2.1616	3.4147	3.8928
C4	2.8071	2.4310	1.4036		1.4036	2.4310	3.8928	3.4147	2.1616	1.0857	2.1616	3.4147
C5	2.4310	2.8071	2.4310	1.4036		1.4036	3.4147	3.8928	3.4147	2.1616	1.0857	2.1616
C6	1.4036	2.4310	2.8071	2.4310	1.4036		2.1616	3.4147	3.8928	3.4147	2.1616	1.0857
H7	1.0857	2.1616	3.4147	3.8928	3.4147	2.1616		2.4892	4.3115	4.9785	4.3115	2.4892
H8	2.1616	1.0857	2.1616	3.4147	3.8928	3.4147	2.4892		2.4892	4.3115	4.9784	4.3115
H9	3.4147	2.1616	1.0857	2.1616	3.4147	3.8928	4.3115	2.4892		2.4892	4.3115	4.9784
H10	3.8928	3.4147	2.1616	1.0857	2.1616	3.4147	4.9785	4.3115	2.4892		2.4892	4.3115
H11	3.4147	3.8928	3.4147	2.1616	1.0857	2.1616	4.3115	4.9784	4.3115	2.4892		2.4892
H12	2.1616	3.4147	3.8928	3.4147	2.1616	1.0857	2.4892	4.3115	4.9784	4.3115	2.4892

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: B2PLYP=FULL/6-31G

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: B2PLYP=FULL/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Benzene)