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	hartrees
Energy at 0K	-231.744662
Energy at 298.15K	-231.750883
HF Energy	-230.781229
Nuclear repulsion energy	203.618169

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	3231	3079	0.00	418.45	0.09	0.16
2	A_1g	1011	964	0.00	89.07	0.03	0.06
3	A_2g	1362	1298	0.00	0.00	0.51	0.68
4	A_2u	687	655	110.46	0.00	0.00	0.00
5	B_1u	3193	3042	0.00	0.00	0.75	0.86
6	B_1u	1020	972	0.00	0.00	0.30	0.46
7	B_2g	961	915	0.00	0.00	0.75	0.86
8	B_2g	633	603	0.00	0.00	0.75	0.86
9	B_2u	1459	1390	0.00	0.00	0.75	0.86
10	B_2u	1162	1107	0.00	0.00	0.75	0.86
11	E_1g	856	816	0.00	1.00	0.75	0.86
11	E_1g	856	816	0.00	1.00	0.75	0.86
12	E_1u	3221	3069	23.55	0.00	0.23	0.38
12	E_1u	3221	3069	23.55	0.00	0.10	0.19
13	E_1u	1498	1427	5.98	0.00	0.00	0.00
13	E_1u	1498	1427	5.98	0.00	0.00	0.00
14	E_1u	1058	1008	4.95	0.00	0.72	0.84
14	E_1u	1058	1008	4.95	0.00	0.64	0.78
15	E_2g	3204	3053	0.00	121.14	0.75	0.86
15	E_2g	3204	3053	0.00	121.14	0.75	0.86
16	E_2g	1631	1554	0.00	11.81	0.75	0.86
16	E_2g	1631	1554	0.00	11.81	0.75	0.86
17	E_2g	1190	1134	0.00	5.71	0.75	0.86
17	E_2g	1190	1134	0.00	5.71	0.75	0.86
18	E_2g	605	576	0.00	2.53	0.75	0.86
18	E_2g	605	576	0.00	2.53	0.75	0.86
19	E_2u	953	909	0.00	0.00	0.28	0.44
19	E_2u	953	909	0.00	0.00	0.39	0.56
20	E_2u	390	372	0.00	0.00	0.00	0.00
20	E_2u	390	372	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.394
C2	1.207	0.697
C3	1.207	-0.697
C4	0.000	-1.394
C5	-1.207	-0.697
C6	-1.207	0.697
H7	0.000	2.476
H8	2.145	1.238
H9	2.145	-1.238
H10	0.000	-2.476
H11	-2.145	-1.238
H12	-2.145	1.238

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3942	2.4149	2.7885	2.4149	1.3942	1.0822	2.1503	3.3955	3.8707	3.3955	2.1503
C2	1.3942		1.3942	2.4149	2.7885	2.4149	2.1503	1.0822	2.1503	3.3955	3.8707	3.3955
C3	2.4149	1.3942		1.3942	2.4149	2.7885	3.3955	2.1503	1.0822	2.1503	3.3955	3.8707
C4	2.7885	2.4149	1.3942		1.3942	2.4149	3.8707	3.3955	2.1503	1.0822	2.1503	3.3955
C5	2.4149	2.7885	2.4149	1.3942		1.3942	3.3955	3.8707	3.3955	2.1503	1.0822	2.1503
C6	1.3942	2.4149	2.7885	2.4149	1.3942		2.1503	3.3955	3.8707	3.3955	2.1503	1.0822
H7	1.0822	2.1503	3.3955	3.8707	3.3955	2.1503		2.4764	4.2893	4.9529	4.2893	2.4764
H8	2.1503	1.0822	2.1503	3.3955	3.8707	3.3955	2.4764		2.4764	4.2893	4.9529	4.2893
H9	3.3955	2.1503	1.0822	2.1503	3.3955	3.8707	4.2893	2.4764		2.4764	4.2893	4.9529
H10	3.8707	3.3955	2.1503	1.0822	2.1503	3.3955	4.9529	4.2893	2.4764		2.4764	4.2893
H11	3.3955	3.8707	3.3955	2.1503	1.0822	2.1503	4.2893	4.9529	4.2893	2.4764		2.4764
H12	2.1503	3.3955	3.8707	3.3955	2.1503	1.0822	2.4764	4.2893	4.9529	4.2893	2.4764

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: MP2/aug-cc-pVTZ

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: MP2/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)