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	hartrees
Energy at 0K	-231.557199
Energy at 298.15K	-231.563334
HF Energy	-230.725957
Nuclear repulsion energy	201.786653

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	3239	3139	0.00	427.35	0.09	0.16
2	A_1g	1007	976	0.00	91.28	0.03	0.06
3	A_2g	1323	1282	0.00	0.00	0.55	0.71
4	A_2u	678	657	115.86	0.00	0.00	0.00
5	B_1u	3202	3104	0.00	0.00	0.75	0.86
6	B_1u	970	940	0.00	0.00	0.75	0.86
7	B_2g	904	876	0.00	0.00	0.75	0.86
8	B_2g	578	560	0.00	0.00	0.75	0.86
9	B_2u	1474	1428	0.00	0.00	0.75	0.86
10	B_2u	1155	1120	0.00	0.00	0.75	0.86
11	E_1g	845	819	0.00	1.01	0.75	0.86
11	E_1g	845	819	0.00	1.01	0.75	0.86
12	E_1u	3229	3130	28.34	0.00	0.69	0.82
12	E_1u	3229	3130	28.34	0.00	0.70	0.83
13	E_1u	1469	1424	5.38	0.00	0.75	0.86
13	E_1u	1469	1424	5.38	0.00	0.75	0.86
14	E_1u	1052	1020	5.25	0.00	0.75	0.86
14	E_1u	1052	1020	5.25	0.00	0.75	0.86
15	E_2g	3213	3114	0.00	124.69	0.75	0.86
15	E_2g	3213	3114	0.00	124.69	0.75	0.86
16	E_2g	1624	1574	0.00	11.85	0.75	0.86
16	E_2g	1624	1574	0.00	11.85	0.75	0.86
17	E_2g	1183	1147	0.00	6.36	0.75	0.86
17	E_2g	1183	1147	0.00	6.36	0.75	0.86
18	E_2g	595	577	0.00	3.06	0.75	0.86
18	E_2g	595	577	0.00	3.06	0.75	0.86
19	E_2u	927	898	0.00	0.00	0.75	0.86
19	E_2u	927	898	0.00	0.00	0.65	0.79
20	E_2u	395	383	0.00	0.00	0.54	0.70
20	E_2u	395	383	0.00	0.00	0.74	0.85

Atom	x (Å)	y (Å)
C1	0.000	1.407
C2	1.218	0.703
C3	1.218	-0.703
C4	0.000	-1.407
C5	-1.218	-0.703
C6	-1.218	0.703
H7	0.000	2.500
H8	2.165	1.250
H9	2.165	-1.250
H10	0.000	-2.500
H11	-2.165	-1.250
H12	-2.165	1.250

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4066	2.4363	2.8133	2.4363	1.4066	1.0932	2.1705	3.4269	3.9064	3.4269	2.1705
C2	1.4066		1.4066	2.4363	2.8133	2.4363	2.1705	1.0932	2.1705	3.4269	3.9064	3.4269
C3	2.4363	1.4066		1.4066	2.4363	2.8133	3.4269	2.1705	1.0932	2.1705	3.4269	3.9064
C4	2.8133	2.4363	1.4066		1.4066	2.4363	3.9064	3.4269	2.1705	1.0932	2.1705	3.4269
C5	2.4363	2.8133	2.4363	1.4066		1.4066	3.4269	3.9064	3.4269	2.1705	1.0932	2.1705
C6	1.4066	2.4363	2.8133	2.4363	1.4066		2.1705	3.4269	3.9064	3.4269	2.1705	1.0932
H7	1.0932	2.1705	3.4269	3.9064	3.4269	2.1705		2.4998	4.3297	4.9996	4.3297	2.4998
H8	2.1705	1.0932	2.1705	3.4269	3.9064	3.4269	2.4998		2.4998	4.3297	4.9996	4.3297
H9	3.4269	2.1705	1.0932	2.1705	3.4269	3.9064	4.3297	2.4998		2.4998	4.3297	4.9996
H10	3.9064	3.4269	2.1705	1.0932	2.1705	3.4269	4.9996	4.3297	2.4998		2.4998	4.3297
H11	3.4269	3.9064	3.4269	2.1705	1.0932	2.1705	4.3297	4.9996	4.3297	2.4998		2.4998
H12	2.1705	3.4269	3.9064	3.4269	2.1705	1.0932	2.4998	4.3297	4.9996	4.3297	2.4998

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/aug-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=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)