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	hartrees
Energy at 0K	-231.970537
Energy at 298.15K	-231.976858
HF Energy	-230.794587
Nuclear repulsion energy	204.582074

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	3249	3110	0.00	408.27	0.09	0.17
2	A_1g	1022	978	0.00	70.09	0.06	0.11
3	A_2g	1377	1318	0.00	0.00	0.75	0.86
4	A_2u	694	665	107.83	0.00	0.00	0.00
5	B_1u	3212	3075	0.00	0.00	0.75	0.86
6	B_1u	1014	971	0.00	0.00	0.19	0.31
7	B_2g	993	951	0.00	0.00	0.75	0.86
8	B_2g	703	673	0.00	0.00	0.75	0.86
9	B_2u	1468	1405	0.00	0.00	0.75	0.86
10	B_2u	1174	1124	0.00	0.00	0.75	0.86
11	E_1g	869	831	0.00	0.03	0.75	0.86
11	E_1g	869	831	0.00	0.03	0.75	0.86
12	E_1u	3240	3101	22.03	0.00	0.10	0.17
12	E_1u	3240	3101	22.03	0.00	0.09	0.17
13	E_1u	1514	1449	7.46	0.00	0.00	0.00
13	E_1u	1514	1449	7.46	0.00	0.00	0.00
14	E_1u	1068	1022	4.96	0.00	0.00	0.00
14	E_1u	1068	1022	4.96	0.00	0.00	0.00
15	E_2g	3224	3086	0.00	119.39	0.75	0.86
15	E_2g	3224	3086	0.00	119.39	0.75	0.86
16	E_2g	1649	1579	0.00	8.73	0.75	0.86
16	E_2g	1649	1579	0.00	8.73	0.75	0.86
17	E_2g	1201	1150	0.00	5.97	0.75	0.86
17	E_2g	1201	1150	0.00	5.97	0.75	0.86
18	E_2g	610	584	0.00	3.26	0.75	0.86
18	E_2g	610	584	0.00	3.26	0.75	0.86
19	E_2u	977	935	0.00	0.00	0.00	0.00
19	E_2u	977	935	0.00	0.00	0.00	0.00
20	E_2u	408	390	0.00	0.00	0.00	0.00
20	E_2u	408	390	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.387
C2	1.202	0.694
C3	1.202	-0.694
C4	0.000	-1.387
C5	-1.202	-0.694
C6	-1.202	0.694
H7	0.000	2.466
H8	2.135	1.233
H9	2.135	-1.233
H10	0.000	-2.466
H11	-2.135	-1.233
H12	-2.135	1.233

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3874	2.4030	2.7748	2.4030	1.3874	1.0783	2.1409	3.3801	3.8530	3.3801	2.1409
C2	1.3874		1.3874	2.4030	2.7748	2.4030	2.1409	1.0783	2.1409	3.3801	3.8530	3.3801
C3	2.4030	1.3874		1.3874	2.4030	2.7748	3.3801	2.1409	1.0783	2.1409	3.3801	3.8530
C4	2.7748	2.4030	1.3874		1.3874	2.4030	3.8530	3.3801	2.1409	1.0783	2.1409	3.3801
C5	2.4030	2.7748	2.4030	1.3874		1.3874	3.3801	3.8530	3.3801	2.1409	1.0783	2.1409
C6	1.3874	2.4030	2.7748	2.4030	1.3874		2.1409	3.3801	3.8530	3.3801	2.1409	1.0783
H7	1.0783	2.1409	3.3801	3.8530	3.3801	2.1409		2.4657	4.2706	4.9313	4.2706	2.4657
H8	2.1409	1.0783	2.1409	3.3801	3.8530	3.3801	2.4657		2.4657	4.2706	4.9313	4.2706
H9	3.3801	2.1409	1.0783	2.1409	3.3801	3.8530	4.2706	2.4657		2.4657	4.2706	4.9313
H10	3.8530	3.3801	2.1409	1.0783	2.1409	3.3801	4.9313	4.2706	2.4657		2.4657	4.2706
H11	3.3801	3.8530	3.3801	2.1409	1.0783	2.1409	4.2706	4.9313	4.2706	2.4657		2.4657
H12	2.1409	3.3801	3.8530	3.3801	2.1409	1.0783	2.4657	4.2706	4.9313	4.2706	2.4657

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=FULL/cc-pVQZ

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=FULL/cc-pVQZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)