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	hartrees
Energy at 0K	-231.845675
Energy at 298.15K	-231.851981
HF Energy	-230.786814
Nuclear repulsion energy	204.032429

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	3241	3241	0.00	400.13	0.10	0.18
2	A_1g	1016	1016	0.00	69.08	0.05	0.10
3	A_2g	1374	1374	0.00	0.00	0.34	0.51
4	A_2u	703	703	113.48	0.00	0.00	0.00
5	B_1u	3205	3205	0.00	0.00	0.75	0.86
6	B_1u	1027	1027	0.00	0.00	0.00	0.00
7	B_2g	966	966	0.00	0.00	0.75	0.86
8	B_2g	669	669	0.00	0.00	0.75	0.86
9	B_2u	1461	1461	0.00	0.00	0.75	0.86
10	B_2u	1177	1177	0.00	0.00	0.75	0.85
11	E_1g	873	873	0.00	0.03	0.75	0.86
11	E_1g	873	873	0.00	0.03	0.75	0.86
12	E_1u	3231	3231	22.47	0.00	0.69	0.82
12	E_1u	3231	3231	22.47	0.00	0.65	0.78
13	E_1u	1514	1514	7.55	0.00	0.00	0.00
13	E_1u	1514	1514	7.55	0.00	0.00	0.00
14	E_1u	1064	1064	4.95	0.00	0.00	0.00
14	E_1u	1064	1064	4.95	0.00	0.73	0.85
15	E_2g	3215	3215	0.00	118.21	0.75	0.86
15	E_2g	3215	3215	0.00	118.21	0.75	0.86
16	E_2g	1643	1643	0.00	8.77	0.75	0.86
16	E_2g	1643	1643	0.00	8.77	0.75	0.86
17	E_2g	1203	1203	0.00	5.82	0.75	0.86
17	E_2g	1203	1203	0.00	5.82	0.75	0.86
18	E_2g	611	611	0.00	3.85	0.75	0.86
18	E_2g	611	611	0.00	3.85	0.75	0.86
19	E_2u	973	973	0.00	0.00	0.00	0.00
19	E_2u	973	973	0.00	0.00	0.00	0.00
20	E_2u	413	413	0.00	0.00	0.00	0.00
20	E_2u	413	413	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.392
C2	1.205	0.696
C3	1.205	-0.696
C4	0.000	-1.392
C5	-1.205	-0.696
C6	-1.205	0.696
H7	0.000	2.471
H8	2.140	1.235
H9	2.140	-1.235
H10	0.000	-2.471
H11	-2.140	-1.235
H12	-2.140	1.235

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3916	2.4104	2.7832	2.4104	1.3916	1.0790	2.1453	3.3881	3.8623	3.3881	2.1453
C2	1.3916		1.3916	2.4104	2.7832	2.4104	2.1453	1.0790	2.1453	3.3881	3.8623	3.3881
C3	2.4104	1.3916		1.3916	2.4104	2.7832	3.3881	2.1453	1.0790	2.1453	3.3881	3.8623
C4	2.7832	2.4104	1.3916		1.3916	2.4104	3.8623	3.3881	2.1453	1.0790	2.1453	3.3881
C5	2.4104	2.7832	2.4104	1.3916		1.3916	3.3881	3.8623	3.3881	2.1453	1.0790	2.1453
C6	1.3916	2.4104	2.7832	2.4104	1.3916		2.1453	3.3881	3.8623	3.3881	2.1453	1.0790
H7	1.0790	2.1453	3.3881	3.8623	3.3881	2.1453		2.4707	4.2793	4.9413	4.2793	2.4707
H8	2.1453	1.0790	2.1453	3.3881	3.8623	3.3881	2.4707		2.4707	4.2793	4.9413	4.2793
H9	3.3881	2.1453	1.0790	2.1453	3.3881	3.8623	4.2793	2.4707		2.4707	4.2793	4.9413
H10	3.8623	3.3881	2.1453	1.0790	2.1453	3.3881	4.9413	4.2793	2.4707		2.4707	4.2793
H11	3.3881	3.8623	3.3881	2.1453	1.0790	2.1453	4.2793	4.9413	4.2793	2.4707		2.4707
H12	2.1453	3.3881	3.8623	3.3881	2.1453	1.0790	2.4707	4.2793	4.9413	4.2793	2.4707

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/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₆ (Benzene)