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	hartrees
Energy at 0K	-37.111318
Energy at 298.15K	-37.117500
HF Energy	-36.402617
Nuclear repulsion energy	101.338083

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	3233	3069	0.00	303.58	0.22	0.37
2	A_1g	1009	957	0.00	58.10	0.12	0.22
3	A_2g	1357	1288	0.00	0.00	0.51	0.68
4	A_2u	715	679	180.39	0.00	0.00	0.00
5	B_1u	3176	3015	0.00	0.00	0.75	0.86
6	B_1u	993	943	0.00	0.00	0.00	0.00
7	B_2g	924	877	0.00	0.00	0.75	0.86
8	B_2g	650	617	0.00	0.00	0.75	0.86
9	B_2u	1486	1411	0.00	0.00	0.75	0.86
10	B_2u	1166	1107	0.00	0.00	0.75	0.86
11	E_1g	862	819	0.00	9.32	0.75	0.86
11	E_1g	862	819	0.00	9.32	0.75	0.86
12	E_1u	3220	3057	43.02	0.00	0.75	0.86
12	E_1u	3220	3057	43.02	0.00	0.74	0.85
13	E_1u	1500	1425	9.07	0.00	0.75	0.86
13	E_1u	1500	1425	9.07	0.00	0.67	0.80
14	E_1u	1063	1009	7.78	0.00	0.75	0.85
14	E_1u	1063	1009	7.78	0.00	0.75	0.86
15	E_2g	3194	3032	0.00	77.98	0.75	0.86
15	E_2g	3194	3032	0.00	77.98	0.75	0.86
16	E_2g	1656	1572	0.00	8.22	0.75	0.86
16	E_2g	1656	1572	0.00	8.22	0.75	0.86
17	E_2g	1195	1135	0.00	4.20	0.75	0.86
17	E_2g	1195	1135	0.00	4.20	0.75	0.86
18	E_2g	594	564	0.00	8.98	0.75	0.86
18	E_2g	594	564	0.00	8.98	0.75	0.86
19	E_2u	936	889	0.00	0.00	0.00	0.00
19	E_2u	936	889	0.00	0.00	0.00	0.00
20	E_2u	404	384	0.00	0.00	0.00	0.00
20	E_2u	404	384	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.422
C2	1.232	0.711
C3	1.232	-0.711
C4	0.000	-1.422
C5	-1.232	-0.711
C6	-1.232	0.711
H7	0.000	2.519
H8	2.181	1.259
H9	2.181	-1.259
H10	0.000	-2.519
H11	-2.181	-1.259
H12	-2.181	1.259

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4224	2.4636	2.8447	2.4636	1.4224	1.0962	2.1873	3.4567	3.9410	3.4567	2.1873
C2	1.4224		1.4224	2.4636	2.8447	2.4636	2.1873	1.0962	2.1873	3.4567	3.9410	3.4567
C3	2.4636	1.4224		1.4224	2.4636	2.8447	3.4567	2.1873	1.0962	2.1873	3.4567	3.9410
C4	2.8447	2.4636	1.4224		1.4224	2.4636	3.9410	3.4567	2.1873	1.0962	2.1873	3.4567
C5	2.4636	2.8447	2.4636	1.4224		1.4224	3.4567	3.9410	3.4567	2.1873	1.0962	2.1873
C6	1.4224	2.4636	2.8447	2.4636	1.4224		2.1873	3.4567	3.9410	3.4567	2.1873	1.0962
H7	1.0962	2.1873	3.4567	3.9410	3.4567	2.1873		2.5186	4.3623	5.0372	4.3623	2.5186
H8	2.1873	1.0962	2.1873	3.4567	3.9410	3.4567	2.5186		2.5186	4.3623	5.0372	4.3623
H9	3.4567	2.1873	1.0962	2.1873	3.4567	3.9410	4.3623	2.5186		2.5186	4.3623	5.0372
H10	3.9410	3.4567	2.1873	1.0962	2.1873	3.4567	5.0372	4.3623	2.5186		2.5186	4.3623
H11	3.4567	3.9410	3.4567	2.1873	1.0962	2.1873	4.3623	5.0372	4.3623	2.5186		2.5186
H12	2.1873	3.4567	3.9410	3.4567	2.1873	1.0962	2.5186	4.3623	5.0372	4.3623	2.5186

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/CEP-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/CEP-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzene)