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	hartrees
Energy at 0K	-229.419445
Energy at 298.15K	-229.426236
HF Energy	-229.419445
Nuclear repulsion energy	205.111362

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	3388	3058	0.00	320.05	0.10	0.18
2	A_1g	1078	973	0.00	53.69	0.12	0.21
3	A_2g	1544	1394	0.00	0.00	0.00	0.00
4	A_2u	785	708	152.46	0.00	0.00	0.00
5	B_1u	3345	3019	0.00	0.00	0.00	0.00
6	B_1u	1148	1036	0.00	0.00	0.00	0.00
7	B_2g	1200	1083	0.00	0.00	0.00	0.00
8	B_2g	820	740	0.00	0.00	0.00	0.00
9	B_2u	1366	1233	0.00	0.00	0.00	0.00
10	B_2u	1235	1114	0.00	0.00	0.00	0.00
11	E_1g	995	898	0.00	5.01	0.75	0.86
11	E_1g	995	898	0.00	5.01	0.75	0.86
12	E_1u	3373	3045	38.68	0.00	0.00	0.00
12	E_1u	3373	3045	38.68	0.00	0.00	0.00
13	E_1u	1658	1497	15.99	0.00	0.00	0.00
13	E_1u	1658	1497	15.99	0.00	0.00	0.00
14	E_1u	1137	1026	3.65	0.00	0.00	0.00
14	E_1u	1137	1026	3.65	0.00	0.00	0.00
15	E_2g	3355	3028	0.00	119.03	0.75	0.86
15	E_2g	3355	3028	0.00	119.03	0.75	0.86
16	E_2g	1764	1592	0.00	14.14	0.75	0.86
16	E_2g	1764	1592	0.00	14.14	0.75	0.86
17	E_2g	1323	1194	0.00	6.30	0.75	0.86
17	E_2g	1323	1194	0.00	6.30	0.75	0.86
18	E_2g	698	630	0.00	3.56	0.75	0.86
18	E_2g	698	630	0.00	3.56	0.75	0.86
19	E_2u	1157	1044	0.00	0.00	0.00	0.00
19	E_2u	1157	1044	0.00	0.00	0.00	0.00
20	E_2u	466	421	0.00	0.00	0.00	0.00
20	E_2u	466	421	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	2.457
H8	2.128	1.228
H9	2.128	-1.228
H10	0.000	-2.457
H11	-2.128	-1.228
H12	-2.128	1.228

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3846	2.3982	2.7692	2.3982	1.3846	1.0721	2.1333	3.3696	3.8413	3.3696	2.1333
C2	1.3846		1.3846	2.3982	2.7692	2.3982	2.1333	1.0721	2.1333	3.3696	3.8413	3.3696
C3	2.3982	1.3846		1.3846	2.3982	2.7692	3.3696	2.1333	1.0721	2.1333	3.3696	3.8413
C4	2.7692	2.3982	1.3846		1.3846	2.3982	3.8413	3.3696	2.1333	1.0721	2.1333	3.3696
C5	2.3982	2.7692	2.3982	1.3846		1.3846	3.3696	3.8413	3.3696	2.1333	1.0721	2.1333
C6	1.3846	2.3982	2.7692	2.3982	1.3846		2.1333	3.3696	3.8413	3.3696	2.1333	1.0721
H7	1.0721	2.1333	3.3696	3.8413	3.3696	2.1333		2.4567	4.2551	4.9134	4.2551	2.4567
H8	2.1333	1.0721	2.1333	3.3696	3.8413	3.3696	2.4567		2.4567	4.2551	4.9134	4.2551
H9	3.3696	2.1333	1.0721	2.1333	3.3696	3.8413	4.2551	2.4567		2.4567	4.2551	4.9134
H10	3.8413	3.3696	2.1333	1.0721	2.1333	3.3696	4.9134	4.2551	2.4567		2.4567	4.2551
H11	3.3696	3.8413	3.3696	2.1333	1.0721	2.1333	4.2551	4.9134	4.2551	2.4567		2.4567
H12	2.1333	3.3696	3.8413	3.3696	2.1333	1.0721	2.4567	4.2551	4.9134	4.2551	2.4567

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/3-21G*

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	-0.239
2	C	-0.239
3	C	-0.239
4	C	-0.239
5	C	-0.239
6	C	-0.239
7	H	0.239
8	H	0.239
9	H	0.239
10	H	0.239
11	H	0.239
12	H	0.239

<r²>	126.864
(<r²>)^1/2	11.263

All results from a given calculation for C6H6 (Benzene)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Benzene)