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	hartrees
Energy at 0K	-232.017043
Energy at 298.15K	-232.023294
HF Energy	-231.742999
Nuclear repulsion energy	203.141921

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	3243	3084	0.00	421.33	0.12	0.22
2	A_1g	1016	966	0.00	80.90	0.03	0.06
3	A_2g	1390	1322	0.00	0.00	0.75	0.86
4	A_2u	688	655	130.06	0.00	0.00	0.00
5	B_1u	3208	3051	0.00	0.00	0.52	0.69
6	B_1u	1020	970	0.00	0.00	0.03	0.06
7	B_2g	964	917	0.00	0.00	0.75	0.86
8	B_2g	631	600	0.00	0.00	0.75	0.86
9	B_2u	1381	1313	0.00	0.00	0.00	0.00
10	B_2u	1187	1129	0.00	0.00	0.00	0.00
11	E_1g	860	818	0.00	1.26	0.75	0.86
11	E_1g	860	818	0.00	1.26	0.75	0.86
12	E_1u	3234	3075	39.34	0.00	0.00	0.00
12	E_1u	3234	3075	39.34	0.00	0.00	0.00
13	E_1u	1526	1451	6.23	0.00	0.00	0.00
13	E_1u	1526	1451	6.24	0.00	0.00	0.00
14	E_1u	1068	1016	5.73	0.00	0.00	0.00
14	E_1u	1068	1016	5.73	0.00	0.00	0.00
15	E_2g	3218	3060	0.00	135.35	0.75	0.86
15	E_2g	3218	3060	0.00	135.36	0.75	0.86
16	E_2g	1653	1572	0.00	13.41	0.75	0.86
16	E_2g	1653	1572	0.00	13.42	0.75	0.86
17	E_2g	1209	1150	0.00	5.59	0.75	0.86
17	E_2g	1209	1150	0.00	5.59	0.75	0.86
18	E_2g	620	590	0.00	4.76	0.75	0.86
18	E_2g	620	590	0.00	4.76	0.75	0.86
19	E_2u	963	916	0.00	0.00	0.00	0.00
19	E_2u	963	916	0.00	0.00	0.00	0.00
20	E_2u	404	384	0.00	0.00	0.00	0.00
20	E_2u	404	384	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.398
C2	1.210	0.699
C3	1.210	-0.699
C4	0.000	-1.398
C5	-1.210	-0.699
C6	-1.210	0.699
H7	0.000	2.482
H8	2.149	1.241
H9	2.149	-1.241
H10	0.000	-2.482
H11	-2.149	-1.241
H12	-2.149	1.241

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3977	2.4209	2.7954	2.4209	1.3977	1.0838	2.1548	3.4029	3.8792	3.4029	2.1548
C2	1.3977		1.3977	2.4209	2.7954	2.4209	2.1548	1.0838	2.1548	3.4029	3.8792	3.4029
C3	2.4209	1.3977		1.3977	2.4209	2.7954	3.4029	2.1548	1.0838	2.1548	3.4029	3.8792
C4	2.7954	2.4209	1.3977		1.3977	2.4209	3.8792	3.4029	2.1548	1.0838	2.1548	3.4029
C5	2.4209	2.7954	2.4209	1.3977		1.3977	3.4029	3.8792	3.4029	2.1548	1.0838	2.1548
C6	1.3977	2.4209	2.7954	2.4209	1.3977		2.1548	3.4029	3.8792	3.4029	2.1548	1.0838
H7	1.0838	2.1548	3.4029	3.8792	3.4029	2.1548		2.4815	4.2981	4.9630	4.2981	2.4815
H8	2.1548	1.0838	2.1548	3.4029	3.8792	3.4029	2.4815		2.4815	4.2981	4.9630	4.2981
H9	3.4029	2.1548	1.0838	2.1548	3.4029	3.8792	4.2981	2.4815		2.4815	4.2981	4.9630
H10	3.8792	3.4029	2.1548	1.0838	2.1548	3.4029	4.9630	4.2981	2.4815		2.4815	4.2981
H11	3.4029	3.8792	3.4029	2.1548	1.0838	2.1548	4.2981	4.9630	4.2981	2.4815		2.4815
H12	2.1548	3.4029	3.8792	3.4029	2.1548	1.0838	2.4815	4.2981	4.9630	4.2981	2.4815

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/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Benzene)