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	hartrees
Energy at 0K	-232.064729
Energy at 298.15K	-232.070985
HF Energy	-231.768126
Nuclear repulsion energy	203.432283

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	3219	3219	0.00	397.42	0.13	0.23
2	A_1g	1015	1015	0.00	56.94	0.09	0.17
3	A_2g	1390	1390	0.00	0.00	0.75	0.86
4	A_2u	684	684	123.78	0.00	0.00	0.00
5	B_1u	3182	3182	0.00	0.00	0.00	0.00
6	B_1u	1025	1025	0.00	0.00	0.00	0.00
7	B_2g	949	949	0.00	0.00	0.75	0.86
8	B_2g	663	663	0.00	0.00	0.75	0.86
9	B_2u	1364	1364	0.00	0.00	0.00	0.00
10	B_2u	1186	1186	0.00	0.00	0.00	0.00
11	E_1g	851	851	0.00	1.07	0.75	0.86
11	E_1g	851	851	0.00	1.07	0.75	0.86
12	E_1u	3208	3208	52.25	0.00	0.00	0.00
12	E_1u	3208	3208	52.26	0.00	0.00	0.00
13	E_1u	1525	1525	9.70	0.00	0.00	0.00
13	E_1u	1525	1525	9.70	0.00	0.00	0.00
14	E_1u	1065	1065	5.04	0.00	0.00	0.00
14	E_1u	1065	1065	5.04	0.00	0.00	0.00
15	E_2g	3192	3192	0.00	141.25	0.75	0.86
15	E_2g	3192	3192	0.00	141.26	0.75	0.86
16	E_2g	1649	1649	0.00	9.04	0.75	0.86
16	E_2g	1649	1649	0.00	9.04	0.75	0.86
17	E_2g	1208	1208	0.00	6.07	0.75	0.86
17	E_2g	1208	1208	0.00	6.07	0.75	0.86
18	E_2g	622	622	0.00	3.99	0.75	0.86
18	E_2g	622	622	0.00	3.99	0.75	0.86
19	E_2u	938	938	0.00	0.00	0.00	0.00
19	E_2u	938	938	0.00	0.00	0.00	0.00
20	E_2u	408	408	0.00	0.00	0.00	0.00
20	E_2u	408	408	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.395
C2	1.208	0.698
C3	1.208	-0.698
C4	0.000	-1.395
C5	-1.208	-0.698
C6	-1.208	0.698
H7	0.000	2.480
H8	2.148	1.240
H9	2.148	-1.240
H10	0.000	-2.480
H11	-2.148	-1.240
H12	-2.148	1.240

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3952	2.4166	2.7904	2.4166	1.3952	1.0845	2.1531	3.3993	3.8749	3.3993	2.1531
C2	1.3952		1.3952	2.4166	2.7904	2.4166	2.1531	1.0845	2.1531	3.3993	3.8749	3.3993
C3	2.4166	1.3952		1.3952	2.4166	2.7904	3.3993	2.1531	1.0845	2.1531	3.3993	3.8749
C4	2.7904	2.4166	1.3952		1.3952	2.4166	3.8749	3.3993	2.1531	1.0845	2.1531	3.3993
C5	2.4166	2.7904	2.4166	1.3952		1.3952	3.3993	3.8749	3.3993	2.1531	1.0845	2.1531
C6	1.3952	2.4166	2.7904	2.4166	1.3952		2.1531	3.3993	3.8749	3.3993	2.1531	1.0845
H7	1.0845	2.1531	3.3993	3.8749	3.3993	2.1531		2.4797	4.2950	4.9595	4.2950	2.4797
H8	2.1531	1.0845	2.1531	3.3993	3.8749	3.3993	2.4797		2.4797	4.2950	4.9595	4.2950
H9	3.3993	2.1531	1.0845	2.1531	3.3993	3.8749	4.2950	2.4797		2.4797	4.2950	4.9595
H10	3.8749	3.3993	2.1531	1.0845	2.1531	3.3993	4.9595	4.2950	2.4797		2.4797	4.2950
H11	3.3993	3.8749	3.3993	2.1531	1.0845	2.1531	4.2950	4.9595	4.2950	2.4797		2.4797
H12	2.1531	3.3993	3.8749	3.3993	2.1531	1.0845	2.4797	4.2950	4.9595	4.2950	2.4797

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: B2PLYP=FULL/6-311G*

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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All results from a given calculation for C6H6 (Benzene)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Benzene)