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	hartrees
Energy at 0K	-231.506454
Energy at 298.15K	-231.512688
HF Energy	-230.719848
Nuclear repulsion energy	201.838717

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	3247	3093	0.00	394.54	0.11	0.19
2	A_1g	1017	969	0.00	56.12	0.09	0.17
3	A_2g	1359	1294	0.00	0.00	0.75	0.85
4	A_2u	686	653	90.93	0.00	0.00	0.00
5	B_1u	3210	3057	0.00	0.00	0.73	0.85
6	B_1u	1007	959	0.00	0.00	0.55	0.71
7	B_2g	962	916	0.00	0.00	0.75	0.86
8	B_2g	634	604	0.00	0.00	0.75	0.86
9	B_2u	1473	1403	0.00	0.00	0.75	0.86
10	B_2u	1163	1108	0.00	0.00	0.75	0.86
11	E_1g	859	818	0.00	3.52	0.75	0.86
11	E_1g	859	818	0.00	3.52	0.75	0.86
12	E_1u	3237	3083	29.73	0.00	0.75	0.86
12	E_1u	3237	3083	29.73	0.00	0.53	0.69
13	E_1u	1505	1434	7.62	0.00	0.00	0.00
13	E_1u	1505	1434	7.62	0.00	0.00	0.00
14	E_1u	1061	1011	4.41	0.00	0.00	0.00
14	E_1u	1061	1011	4.41	0.00	0.00	0.00
15	E_2g	3221	3068	0.00	136.48	0.75	0.86
15	E_2g	3221	3068	0.00	136.48	0.75	0.86
16	E_2g	1650	1571	0.00	8.58	0.75	0.86
16	E_2g	1650	1571	0.00	8.58	0.75	0.86
17	E_2g	1191	1134	0.00	8.55	0.75	0.86
17	E_2g	1191	1134	0.00	8.55	0.75	0.86
18	E_2g	606	577	0.00	3.69	0.75	0.86
18	E_2g	606	577	0.00	3.69	0.75	0.86
19	E_2u	954	908	0.00	0.00	0.00	0.00
19	E_2u	954	908	0.00	0.00	0.75	0.86
20	E_2u	401	382	0.00	0.00	0.00	0.00
20	E_2u	401	382	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.406
C2	1.217	0.703
C3	1.217	-0.703
C4	0.000	-1.406
C5	-1.217	-0.703
C6	-1.217	0.703
H7	0.000	2.501
H8	2.166	1.250
H9	2.166	-1.250
H10	0.000	-2.501
H11	-2.166	-1.250
H12	-2.166	1.250

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4057	2.4348	2.8115	2.4348	1.4057	1.0952	2.1714	3.4273	3.9067	3.4273	2.1714
C2	1.4057		1.4057	2.4348	2.8115	2.4348	2.1714	1.0952	2.1714	3.4273	3.9067	3.4273
C3	2.4348	1.4057		1.4057	2.4348	2.8115	3.4273	2.1714	1.0952	2.1714	3.4273	3.9067
C4	2.8115	2.4348	1.4057		1.4057	2.4348	3.9067	3.4273	2.1714	1.0952	2.1714	3.4273
C5	2.4348	2.8115	2.4348	1.4057		1.4057	3.4273	3.9067	3.4273	2.1714	1.0952	2.1714
C6	1.4057	2.4348	2.8115	2.4348	1.4057		2.1714	3.4273	3.9067	3.4273	2.1714	1.0952
H7	1.0952	2.1714	3.4273	3.9067	3.4273	2.1714		2.5009	4.3317	5.0018	4.3317	2.5009
H8	2.1714	1.0952	2.1714	3.4273	3.9067	3.4273	2.5009		2.5009	4.3317	5.0018	4.3317
H9	3.4273	2.1714	1.0952	2.1714	3.4273	3.9067	4.3317	2.5009		2.5009	4.3317	5.0018
H10	3.9067	3.4273	2.1714	1.0952	2.1714	3.4273	5.0018	4.3317	2.5009		2.5009	4.3317
H11	3.4273	3.9067	3.4273	2.1714	1.0952	2.1714	4.3317	5.0018	4.3317	2.5009		2.5009
H12	2.1714	3.4273	3.9067	3.4273	2.1714	1.0952	2.5009	4.3317	5.0018	4.3317	2.5009

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/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)