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	hartrees
Energy at 0K	-36.319634
Energy at 298.15K	-36.326325
Nuclear repulsion energy	102.368860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3422	3085	0.00
2	A_1g	1064	959	0.00
3	A_2g	1502	1354	0.00
4	A_2u	796	717	191.49
5	B_1u	3356	3025	0.00
6	B_1u	1085	978	0.00
7	B_2g	1159	1045	0.00
8	B_2g	773	697	0.00
9	B_2u	1392	1255	0.00
10	B_2u	1258	1134	0.00
11	E_1g	998	899	0.00
11	E_1g	998	899	0.00
12	E_1u	3403	3068	101.00
12	E_1u	3403	3068	101.00
13	E_1u	1629	1469	13.67
13	E_1u	1629	1469	13.67
14	E_1u	1136	1024	7.31
14	E_1u	1136	1024	7.31
15	E_2g	3374	3042	0.00
15	E_2g	3374	3042	0.00
16	E_2g	1783	1607	0.00
16	E_2g	1783	1607	0.00
17	E_2g	1300	1172	0.00
17	E_2g	1300	1172	0.00
18	E_2g	657	592	0.00
18	E_2g	657	592	0.00
19	E_2u	1139	1026	0.00
19	E_2u	1139	1026	0.00
20	E_2u	452	408	0.00
20	E_2u	452	408	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.411
C2	1.222	0.705
C3	1.222	-0.705
C4	0.000	-1.411
C5	-1.222	-0.705
C6	-1.222	0.705
H7	0.000	2.488
H8	2.155	1.244
H9	2.155	-1.244
H10	0.000	-2.488
H11	-2.155	-1.244
H12	-2.155	1.244

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4106	2.4432	2.8211	2.4432	1.4106	1.0776	2.1612	3.4191	3.8987	3.4191	2.1612
C2	1.4106		1.4106	2.4432	2.8211	2.4432	2.1612	1.0776	2.1612	3.4191	3.8987	3.4191
C3	2.4432	1.4106		1.4106	2.4432	2.8211	3.4191	2.1612	1.0776	2.1612	3.4191	3.8987
C4	2.8211	2.4432	1.4106		1.4106	2.4432	3.8987	3.4191	2.1612	1.0776	2.1612	3.4191
C5	2.4432	2.8211	2.4432	1.4106		1.4106	3.4191	3.8987	3.4191	2.1612	1.0776	2.1612
C6	1.4106	2.4432	2.8211	2.4432	1.4106		2.1612	3.4191	3.8987	3.4191	2.1612	1.0776
H7	1.0776	2.1612	3.4191	3.8987	3.4191	2.1612		2.4881	4.3096	4.9763	4.3096	2.4881
H8	2.1612	1.0776	2.1612	3.4191	3.8987	3.4191	2.4881		2.4881	4.3096	4.9763	4.3096
H9	3.4191	2.1612	1.0776	2.1612	3.4191	3.8987	4.3096	2.4881		2.4881	4.3096	4.9763
H10	3.8987	3.4191	2.1612	1.0776	2.1612	3.4191	4.9763	4.3096	2.4881		2.4881	4.3096
H11	3.4191	3.8987	3.4191	2.1612	1.0776	2.1612	4.3096	4.9763	4.3096	2.4881		2.4881
H12	2.1612	3.4191	3.8987	3.4191	2.1612	1.0776	2.4881	4.3096	4.9763	4.3096	2.4881

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: HF/CEP-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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Number	Element	Mulliken
1	C	-0.246
2	C	-0.246
3	C	-0.246
4	C	-0.246
5	C	-0.246
6	C	-0.246
7	H	0.246
8	H	0.246
9	H	0.246
10	H	0.246
11	H	0.246
12	H	0.246

<r²>	106.691
(<r²>)^1/2	10.329

All results from a given calculation for C6H6 (Benzene)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₆H₆ (Benzene)