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	hartrees
Energy at 0K	-232.143349
Energy at 298.15K	-232.149727
HF Energy	-231.804370
Nuclear repulsion energy	204.210075

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	3223	3080	0.00	413.04	0.12	0.21
2	A_1g	1017	972	0.00	63.58	0.08	0.14
3	A_2g	1392	1330	0.00	0.00	0.75	0.86
4	A_2u	698	668	106.11	0.00	0.00	0.00
5	B_1u	3181	3041	0.00	0.00	0.74	0.85
6	B_1u	1030	985	0.00	0.00	0.70	0.82
7	B_2g	1017	972	0.00	0.00	0.75	0.86
8	B_2g	725	693	0.00	0.00	0.75	0.86
9	B_2u	1365	1305	0.00	0.00	0.00	0.00
10	B_2u	1183	1131	0.00	0.00	0.00	0.00
11	E_1g	874	835	0.00	0.21	0.75	0.86
11	E_1g	874	835	0.00	0.21	0.75	0.86
12	E_1u	3211	3069	34.78	0.00	0.00	0.00
12	E_1u	3211	3069	34.79	0.00	0.00	0.00
13	E_1u	1523	1455	8.14	0.00	0.00	0.00
13	E_1u	1523	1455	8.14	0.00	0.00	0.00
14	E_1u	1066	1019	4.49	0.00	0.00	0.00
14	E_1u	1066	1019	4.49	0.00	0.00	0.00
15	E_2g	3194	3052	0.00	131.69	0.75	0.86
15	E_2g	3194	3052	0.00	131.70	0.75	0.86
16	E_2g	1645	1572	0.00	9.35	0.75	0.86
16	E_2g	1645	1572	0.00	9.35	0.75	0.86
17	E_2g	1207	1154	0.00	6.16	0.75	0.86
17	E_2g	1207	1154	0.00	6.16	0.75	0.86
18	E_2g	621	593	0.00	3.59	0.75	0.86
18	E_2g	621	593	0.00	3.59	0.75	0.86
19	E_2u	990	946	0.00	0.00	0.00	0.00
19	E_2u	990	946	0.00	0.00	0.00	0.00
20	E_2u	415	396	0.00	0.00	0.00	0.00
20	E_2u	415	396	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.390
C2	1.204	0.695
C3	1.204	-0.695
C4	0.000	-1.390
C5	-1.204	-0.695
C6	-1.204	0.695
H7	0.000	2.470
H8	2.139	1.235
H9	2.139	-1.235
H10	0.000	-2.470
H11	-2.139	-1.235
H12	-2.139	1.235

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3901	2.4077	2.7802	2.4077	1.3901	1.0794	2.1443	3.3858	3.8596	3.3858	2.1443
C2	1.3901		1.3901	2.4077	2.7802	2.4077	2.1443	1.0794	2.1443	3.3858	3.8596	3.3858
C3	2.4077	1.3901		1.3901	2.4077	2.7802	3.3858	2.1443	1.0794	2.1443	3.3858	3.8596
C4	2.7802	2.4077	1.3901		1.3901	2.4077	3.8596	3.3858	2.1443	1.0794	2.1443	3.3858
C5	2.4077	2.7802	2.4077	1.3901		1.3901	3.3858	3.8596	3.3858	2.1443	1.0794	2.1443
C6	1.3901	2.4077	2.7802	2.4077	1.3901		2.1443	3.3858	3.8596	3.3858	2.1443	1.0794
H7	1.0794	2.1443	3.3858	3.8596	3.3858	2.1443		2.4695	4.2773	4.9390	4.2773	2.4695
H8	2.1443	1.0794	2.1443	3.3858	3.8596	3.3858	2.4695		2.4695	4.2773	4.9390	4.2773
H9	3.3858	2.1443	1.0794	2.1443	3.3858	3.8596	4.2773	2.4695		2.4695	4.2773	4.9390
H10	3.8596	3.3858	2.1443	1.0794	2.1443	3.3858	4.9390	4.2773	2.4695		2.4695	4.2773
H11	3.3858	3.8596	3.3858	2.1443	1.0794	2.1443	4.2773	4.9390	4.2773	2.4695		2.4695
H12	2.1443	3.3858	3.8596	3.3858	2.1443	1.0794	2.4695	4.2773	4.9390	4.2773	2.4695

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/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)