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	hartrees
Energy at 0K	-231.130699
Energy at 298.15K	-231.136771
HF Energy	-230.633653
Nuclear repulsion energy	199.365453

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	3214	3095	0.00	338.58	0.09	0.17
2	A_1g	971	935	0.00	65.69	0.14	0.24
3	A_2g	1391	1340	0.00	0.00	0.42	0.59
4	A_2u	658	633	167.08	0.00	0.00	0.00
5	B_1u	3159	3042	0.00	0.00	0.00	0.00
6	B_1u	1028	991	0.00	0.00	0.00	0.00
7	B_2g	889	856	0.00	0.00	0.75	0.86
8	B_2g	651	627	0.00	0.00	0.75	0.86
9	B_2u	1362	1312	0.00	0.00	0.00	0.00
10	B_2u	1192	1148	0.00	0.00	0.00	0.00
11	E_1g	804	774	0.00	0.12	0.75	0.86
11	E_1g	804	774	0.00	0.12	0.75	0.86
12	E_1u	3196	3078	65.46	0.00	0.00	0.00
12	E_1u	3196	3078	65.46	0.00	0.00	0.00
13	E_1u	1492	1437	9.17	0.00	0.00	0.00
13	E_1u	1492	1437	9.17	0.00	0.00	0.00
14	E_1u	1041	1003	7.17	0.00	0.00	0.00
14	E_1u	1041	1003	7.17	0.00	0.00	0.00
15	E_2g	3172	3054	0.00	94.85	0.75	0.86
15	E_2g	3172	3054	0.00	94.85	0.75	0.86
16	E_2g	1601	1542	0.00	11.70	0.75	0.86
16	E_2g	1601	1542	0.00	11.70	0.75	0.86
17	E_2g	1215	1170	0.00	6.01	0.75	0.86
17	E_2g	1215	1170	0.00	6.01	0.75	0.86
18	E_2g	615	593	0.00	6.75	0.75	0.86
18	E_2g	615	593	0.00	6.75	0.75	0.86
19	E_2u	864	832	0.00	0.00	0.00	0.00
19	E_2u	864	832	0.00	0.00	0.00	0.00
20	E_2u	389	375	0.00	0.00	0.00	0.00
20	E_2u	389	375	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.426
C2	1.235	0.713
C3	1.235	-0.713
C4	0.000	-1.426
C5	-1.235	-0.713
C6	-1.235	0.713
H7	0.000	2.521
H8	2.183	1.261
H9	2.183	-1.261
H10	0.000	-2.521
H11	-2.183	-1.261
H12	-2.183	1.261

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4264	2.4706	2.8528	2.4706	1.4264	1.0948	2.1897	3.4622	3.9476	3.4622	2.1897
C2	1.4264		1.4264	2.4706	2.8528	2.4706	2.1897	1.0948	2.1897	3.4622	3.9476	3.4622
C3	2.4706	1.4264		1.4264	2.4706	2.8528	3.4622	2.1897	1.0948	2.1897	3.4622	3.9476
C4	2.8528	2.4706	1.4264		1.4264	2.4706	3.9476	3.4622	2.1897	1.0948	2.1897	3.4622
C5	2.4706	2.8528	2.4706	1.4264		1.4264	3.4622	3.9476	3.4622	2.1897	1.0948	2.1897
C6	1.4264	2.4706	2.8528	2.4706	1.4264		2.1897	3.4622	3.9476	3.4622	2.1897	1.0948
H7	1.0948	2.1897	3.4622	3.9476	3.4622	2.1897		2.5212	4.3668	5.0424	4.3668	2.5212
H8	2.1897	1.0948	2.1897	3.4622	3.9476	3.4622	2.5212		2.5212	4.3668	5.0424	4.3668
H9	3.4622	2.1897	1.0948	2.1897	3.4622	3.9476	4.3668	2.5212		2.5212	4.3668	5.0424
H10	3.9476	3.4622	2.1897	1.0948	2.1897	3.4622	5.0424	4.3668	2.5212		2.5212	4.3668
H11	3.4622	3.9476	3.4622	2.1897	1.0948	2.1897	4.3668	5.0424	4.3668	2.5212		2.5212
H12	2.1897	3.4622	3.9476	3.4622	2.1897	1.0948	2.5212	4.3668	5.0424	4.3668	2.5212

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/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)