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	hartrees
Energy at 0K	-232.232806
Energy at 298.15K	-232.239116
HF Energy	-232.232806
Nuclear repulsion energy	204.079930

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	3205	3091	0.00	414.33	0.11	0.20
2	A_1g	1022	986	0.00	67.72	0.05	0.10
3	A_2g	1379	1330	0.00	0.00	0.75	0.86
4	A_2u	688	663	119.13	0.00	0.00	0.00
5	B_1u	3171	3057	0.00	0.00	0.00	0.00
6	B_1u	1023	986	0.00	0.00	0.00	0.00
7	B_2g	997	961	0.00	0.00	0.75	0.86
8	B_2g	686	662	0.00	0.00	0.75	0.86
9	B_2u	1356	1308	0.00	0.00	0.00	0.00
10	B_2u	1178	1136	0.00	0.00	0.00	0.00
11	E_1g	862	832	0.00	0.04	0.75	0.86
11	E_1g	862	832	0.00	0.04	0.75	0.86
12	E_1u	3195	3081	31.71	0.00	0.00	0.00
12	E_1u	3195	3081	31.71	0.00	0.00	0.00
13	E_1u	1516	1462	8.48	0.00	0.00	0.00
13	E_1u	1516	1462	8.48	0.00	0.00	0.00
14	E_1u	1066	1028	6.78	0.00	0.00	0.00
14	E_1u	1066	1028	6.79	0.00	0.00	0.00
15	E_2g	3180	3067	0.00	127.55	0.75	0.86
15	E_2g	3180	3067	0.00	127.54	0.75	0.86
16	E_2g	1648	1589	0.00	10.04	0.75	0.86
16	E_2g	1648	1589	0.00	10.05	0.75	0.86
17	E_2g	1201	1158	0.00	5.75	0.75	0.86
17	E_2g	1201	1158	0.00	5.75	0.75	0.86
18	E_2g	621	599	0.00	4.76	0.75	0.86
18	E_2g	621	599	0.00	4.75	0.75	0.86
19	E_2u	968	933	0.00	0.00	0.00	0.00
19	E_2u	968	933	0.00	0.00	0.00	0.00
20	E_2u	406	391	0.00	0.00	0.00	0.00
20	E_2u	406	391	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	2.475
H8	2.143	1.237
H9	2.143	-1.237
H10	0.000	-2.475
H11	-2.143	-1.237
H12	-2.143	1.237

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3900	2.4075	2.7800	2.4075	1.3900	1.0845	2.1484	3.3904	3.8645	3.3904	2.1484
C2	1.3900		1.3900	2.4075	2.7800	2.4075	2.1484	1.0845	2.1484	3.3904	3.8645	3.3904
C3	2.4075	1.3900		1.3900	2.4075	2.7800	3.3904	2.1484	1.0845	2.1484	3.3904	3.8645
C4	2.7800	2.4075	1.3900		1.3900	2.4075	3.8645	3.3904	2.1484	1.0845	2.1484	3.3904
C5	2.4075	2.7800	2.4075	1.3900		1.3900	3.3904	3.8645	3.3904	2.1484	1.0845	2.1484
C6	1.3900	2.4075	2.7800	2.4075	1.3900		2.1484	3.3904	3.8645	3.3904	2.1484	1.0845
H7	1.0845	2.1484	3.3904	3.8645	3.3904	2.1484		2.4745	4.2860	4.9490	4.2860	2.4745
H8	2.1484	1.0845	2.1484	3.3904	3.8645	3.3904	2.4745		2.4745	4.2860	4.9490	4.2860
H9	3.3904	2.1484	1.0845	2.1484	3.3904	3.8645	4.2860	2.4745		2.4745	4.2860	4.9490
H10	3.8645	3.3904	2.1484	1.0845	2.1484	3.3904	4.9490	4.2860	2.4745		2.4745	4.2860
H11	3.3904	3.8645	3.3904	2.1484	1.0845	2.1484	4.2860	4.9490	4.2860	2.4745		2.4745
H12	2.1484	3.3904	3.8645	3.3904	2.1484	1.0845	2.4745	4.2860	4.9490	4.2860	2.4745

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: B3PW91/TZVP

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	-0.116
2	C	-0.116
3	C	-0.116
4	C	-0.116
5	C	-0.116
6	C	-0.116
7	H	0.116
8	H	0.116
9	H	0.116
10	H	0.116
11	H	0.116
12	H	0.116

<r²>	127.696
(<r²>)^1/2	11.300

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B3PW91/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Benzene)