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	hartrees
Energy at 0K	-232.216225
Energy at 298.15K	-232.222575
HF Energy	-232.216225
Nuclear repulsion energy	204.854733

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	3224	0.00	429.83	0.10	0.18
2	A_1g	1033	1033	0.00	69.05	0.05	0.09
3	A_2g	1382	1382	0.00	0.00	0.75	0.86
4	A_2u	694	694	107.62	0.00	0.00	0.00
5	B_1u	3188	3188	0.00	0.00	0.00	0.00
6	B_1u	1022	1022	0.00	0.00	0.00	0.00
7	B_2g	1028	1028	0.00	0.00	0.75	0.86
8	B_2g	728	728	0.00	0.00	0.75	0.86
9	B_2u	1367	1367	0.00	0.00	0.00	0.00
10	B_2u	1171	1171	0.00	0.00	0.00	0.00
11	E_1g	874	874	0.00	0.00	0.75	0.86
11	E_1g	874	874	0.00	0.00	0.75	0.86
12	E_1u	3214	3214	33.78	0.00	0.00	0.00
12	E_1u	3214	3214	33.70	0.00	0.00	0.00
13	E_1u	1526	1526	7.71	0.00	0.00	0.00
13	E_1u	1526	1526	7.67	0.00	0.00	0.00
14	E_1u	1074	1074	5.15	0.00	0.00	0.00
14	E_1u	1074	1074	5.13	0.00	0.00	0.00
15	E_2g	3198	3198	0.00	129.69	0.75	0.86
15	E_2g	3198	3198	0.00	129.70	0.75	0.86
16	E_2g	1667	1667	0.00	9.35	0.75	0.86
16	E_2g	1667	1667	0.00	9.32	0.75	0.86
17	E_2g	1201	1201	0.00	6.58	0.75	0.86
17	E_2g	1201	1201	0.00	6.59	0.75	0.86
18	E_2g	614	614	0.00	3.77	0.75	0.86
18	E_2g	614	614	0.00	3.76	0.75	0.86
19	E_2u	998	998	0.00	0.00	0.00	0.00
19	E_2u	998	998	0.00	0.00	0.00	0.00
20	E_2u	410	410	0.00	0.00	0.00	0.00
20	E_2u	410	410	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.385
C2	1.199	0.692
C3	1.199	-0.692
C4	0.000	-1.385
C5	-1.199	-0.692
C6	-1.199	0.692
H7	0.000	2.465
H8	2.135	1.233
H9	2.135	-1.233
H10	0.000	-2.465
H11	-2.135	-1.233
H12	-2.135	1.233

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3847	2.3984	2.7694	2.3984	1.3847	1.0805	2.1403	3.3776	3.8499	3.3776	2.1403
C2	1.3847		1.3847	2.3984	2.7694	2.3984	2.1403	1.0805	2.1403	3.3776	3.8499	3.3776
C3	2.3984	1.3847		1.3847	2.3984	2.7694	3.3776	2.1403	1.0805	2.1403	3.3776	3.8499
C4	2.7694	2.3984	1.3847		1.3847	2.3984	3.8499	3.3776	2.1403	1.0805	2.1403	3.3776
C5	2.3984	2.7694	2.3984	1.3847		1.3847	3.3776	3.8499	3.3776	2.1403	1.0805	2.1403
C6	1.3847	2.3984	2.7694	2.3984	1.3847		2.1403	3.3776	3.8499	3.3776	2.1403	1.0805
H7	1.0805	2.1403	3.3776	3.8499	3.3776	2.1403		2.4652	4.2698	4.9304	4.2698	2.4652
H8	2.1403	1.0805	2.1403	3.3776	3.8499	3.3776	2.4652		2.4652	4.2698	4.9304	4.2698
H9	3.3776	2.1403	1.0805	2.1403	3.3776	3.8499	4.2698	2.4652		2.4652	4.2698	4.9304
H10	3.8499	3.3776	2.1403	1.0805	2.1403	3.3776	4.9304	4.2698	2.4652		2.4652	4.2698
H11	3.3776	3.8499	3.3776	2.1403	1.0805	2.1403	4.2698	4.9304	4.2698	2.4652		2.4652
H12	2.1403	3.3776	3.8499	3.3776	2.1403	1.0805	2.4652	4.2698	4.9304	4.2698	2.4652

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: B1B95/Def2TZVPP

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	-0.113
2	C	-0.113
3	C	-0.113
4	C	-0.113
5	C	-0.113
6	C	-0.113
7	H	0.113
8	H	0.113
9	H	0.113
10	H	0.113
11	H	0.113
12	H	0.113

<r²>	126.880
(<r²>)^1/2	11.264

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B1B95/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₆ (Benzene)