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	hartrees
Energy at 0K	-231.487188
Energy at 298.15K	-231.493318
HF Energy	-230.702049
Nuclear repulsion energy	203.354963

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	3251	3063	0.00	344.69	0.10	0.19
2	A_1g	1029	970	0.00	49.84	0.10	0.19
3	A_2g	1393	1312	0.00	0.00	0.41	0.58
4	A_2u	691	651	99.63	0.00	0.00	0.00
5	B_1u	3217	3031	0.00	0.00	0.75	0.86
6	B_1u	1025	966	0.00	0.00	0.00	0.00
7	B_2g	906	854	0.00	0.00	0.75	0.86
8	B_2g	529	498	0.00	0.00	0.75	0.86
9	B_2u	1467	1382	0.00	0.00	0.75	0.86
10	B_2u	1212	1141	0.00	0.00	0.00	0.00
11	E_1g	851	801	0.00	5.87	0.75	0.86
11	E_1g	851	801	0.00	5.87	0.75	0.86
12	E_1u	3242	3054	33.95	0.00	0.00	0.00
12	E_1u	3242	3054	33.95	0.00	0.44	0.00
13	E_1u	1542	1453	9.79	0.00	0.00	0.00
13	E_1u	1542	1453	9.79	0.00	0.00	0.00
14	E_1u	1085	1022	3.85	0.00	0.00	0.00
14	E_1u	1085	1022	3.85	0.00	0.00	0.00
15	E_2g	3227	3041	0.00	122.31	0.75	0.86
15	E_2g	3227	3041	0.00	122.31	0.75	0.86
16	E_2g	1675	1578	0.00	9.66	0.75	0.86
16	E_2g	1675	1578	0.00	9.66	0.75	0.86
17	E_2g	1232	1161	0.00	9.39	0.75	0.86
17	E_2g	1232	1161	0.00	9.39	0.75	0.86
18	E_2g	622	586	0.00	3.41	0.75	0.86
18	E_2g	622	586	0.00	3.41	0.75	0.86
19	E_2u	904	852	0.00	0.00	0.00	0.00
19	E_2u	904	852	0.00	0.00	0.00	0.00
20	E_2u	401	377	0.00	0.00	0.00	0.00
20	E_2u	401	377	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	2.482
H8	2.150	1.241
H9	2.150	-1.241
H10	0.000	-2.482
H11	-2.150	-1.241
H12	-2.150	1.241

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3952	2.4166	2.7905	2.4166	1.3952	1.0871	2.1553	3.4018	3.8776	3.4018	2.1553
C2	1.3952		1.3952	2.4166	2.7905	2.4166	2.1553	1.0871	2.1553	3.4018	3.8776	3.4018
C3	2.4166	1.3952		1.3952	2.4166	2.7905	3.4018	2.1553	1.0871	2.1553	3.4018	3.8776
C4	2.7905	2.4166	1.3952		1.3952	2.4166	3.8776	3.4018	2.1553	1.0871	2.1553	3.4018
C5	2.4166	2.7905	2.4166	1.3952		1.3952	3.4018	3.8776	3.4018	2.1553	1.0871	2.1553
C6	1.3952	2.4166	2.7905	2.4166	1.3952		2.1553	3.4018	3.8776	3.4018	2.1553	1.0871
H7	1.0871	2.1553	3.4018	3.8776	3.4018	2.1553		2.4824	4.2996	4.9647	4.2996	2.4824
H8	2.1553	1.0871	2.1553	3.4018	3.8776	3.4018	2.4824		2.4824	4.2996	4.9647	4.2996
H9	3.4018	2.1553	1.0871	2.1553	3.4018	3.8776	4.2996	2.4824		2.4824	4.2996	4.9647
H10	3.8776	3.4018	2.1553	1.0871	2.1553	3.4018	4.9647	4.2996	2.4824		2.4824	4.2996
H11	3.4018	3.8776	3.4018	2.1553	1.0871	2.1553	4.2996	4.9647	4.2996	2.4824		2.4824
H12	2.1553	3.4018	3.8776	3.4018	2.1553	1.0871	2.4824	4.2996	4.9647	4.2996	2.4824

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/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzene)