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	hartrees
Energy at 0K	-227.891360
Energy at 298.15K	-227.897863
HF Energy	-227.891360
Nuclear repulsion energy	204.531640

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	3747	3060	0.00	192.01	0.12	0.21
2	A_1g	1172	957	0.00	36.95	0.10	0.19
3	A_2g	1595	1303	0.00	0.00	0.00	0.00
4	A_2u	811	662	24.59	0.00	0.00	0.00
5	B_1u	3704	3025	0.00	0.00	0.00	0.00
6	B_1u	1157	945	0.00	0.00	0.00	0.00
7	B_2g	1215	992	0.00	0.00	0.00	0.00
8	B_2g	841	687	0.00	0.00	0.00	0.00
9	B_2u	1377	1124	0.00	0.00	0.00	0.00
10	B_2u	1154	942	0.00	0.00	0.00	0.00
11	E_1g	1038	847	0.00	6.21	0.75	0.86
11	E_1g	1038	847	0.00	6.21	0.75	0.86
12	E_1u	3737	3051	8.81	0.00	0.00	0.00
12	E_1u	3737	3051	8.81	0.00	0.00	0.00
13	E_1u	1773	1447	15.16	0.00	0.00	0.00
13	E_1u	1773	1447	15.16	0.00	0.00	0.00
14	E_1u	1226	1001	0.22	0.00	0.00	0.00
14	E_1u	1226	1001	0.22	0.00	0.00	0.00
15	E_2g	3723	3040	0.00	75.91	0.75	0.86
15	E_2g	3723	3040	0.00	75.91	0.75	0.86
16	E_2g	1932	1578	0.00	21.64	0.75	0.86
16	E_2g	1932	1578	0.00	21.64	0.75	0.86
17	E_2g	1371	1120	0.00	12.65	0.75	0.86
17	E_2g	1371	1120	0.00	12.65	0.75	0.86
18	E_2g	700	572	0.00	2.30	0.75	0.86
18	E_2g	700	572	0.00	2.30	0.75	0.86
19	E_2u	1191	972	0.00	0.00	0.00	0.00
19	E_2u	1191	972	0.00	0.00	0.00	0.00
20	E_2u	478	390	0.00	0.00	0.00	0.00
20	E_2u	478	390	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.387
C2	1.201	0.693
C3	1.201	-0.693
C4	0.000	-1.387
C5	-1.201	-0.693
C6	-1.201	0.693
H7	0.000	2.469
H8	2.139	1.235
H9	2.139	-1.235
H10	0.000	-2.469
H11	-2.139	-1.235
H12	-2.139	1.235

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3868	2.4020	2.7736	2.4020	1.3868	1.0826	2.1440	3.3832	3.8562	3.3832	2.1440
C2	1.3868		1.3868	2.4020	2.7736	2.4020	2.1440	1.0826	2.1440	3.3832	3.8562	3.3832
C3	2.4020	1.3868		1.3868	2.4020	2.7736	3.3832	2.1440	1.0826	2.1440	3.3832	3.8562
C4	2.7736	2.4020	1.3868		1.3868	2.4020	3.8562	3.3832	2.1440	1.0826	2.1440	3.3832
C5	2.4020	2.7736	2.4020	1.3868		1.3868	3.3832	3.8562	3.3832	2.1440	1.0826	2.1440
C6	1.3868	2.4020	2.7736	2.4020	1.3868		2.1440	3.3832	3.8562	3.3832	2.1440	1.0826
H7	1.0826	2.1440	3.3832	3.8562	3.3832	2.1440		2.4694	4.2772	4.9388	4.2772	2.4694
H8	2.1440	1.0826	2.1440	3.3832	3.8562	3.3832	2.4694		2.4694	4.2772	4.9388	4.2772
H9	3.3832	2.1440	1.0826	2.1440	3.3832	3.8562	4.2772	2.4694		2.4694	4.2772	4.9388
H10	3.8562	3.3832	2.1440	1.0826	2.1440	3.3832	4.9388	4.2772	2.4694		2.4694	4.2772
H11	3.3832	3.8562	3.3832	2.1440	1.0826	2.1440	4.2772	4.9388	4.2772	2.4694		2.4694
H12	2.1440	3.3832	3.8562	3.3832	2.1440	1.0826	2.4694	4.2772	4.9388	4.2772	2.4694

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/STO-3G

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	-0.063
2	C	-0.063
3	C	-0.063
4	C	-0.063
5	C	-0.063
6	C	-0.063
7	H	0.063
8	H	0.063
9	H	0.063
10	H	0.063
11	H	0.063
12	H	0.063

<r²>	126.130
(<r²>)^1/2	11.231

All results from a given calculation for C6H6 (Benzene)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₆H₆ (Benzene)