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	hartrees
Energy at 0K	-231.853551
Energy at 298.15K	-231.859579
HF Energy	-230.774866
Nuclear repulsion energy	204.125245

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	3243	3057	0.00	404.92	0.09	0.17
2	A_1g	1016	958	0.00	84.08	0.03	0.06
3	A_2g	1362	1284	0.00	0.00	0.56	0.72
4	A_2u	689	649	110.93	0.00	0.00	0.00
5	B_1u	3191	3008	0.00	0.00	0.71	0.83
6	B_1u	553	521	0.00	0.00	0.75	0.86
7	B_2g	985	929	0.00	0.00	0.75	0.86
8	B_2g	588	554	0.00	0.00	0.75	0.86
9	B_2u	1467	1383	0.00	0.00	0.75	0.86
10	B_2u	1171	1104	0.00	0.00	0.00	0.00
11	E_1g	865	816	0.00	1.34	0.75	0.86
11	E_1g	865	816	0.00	1.34	0.75	0.86
12	E_1u	3233	3048	21.88	0.00	0.74	0.85
12	E_1u	3233	3048	21.88	0.00	0.44	0.61
13	E_1u	1502	1416	6.36	0.00	0.75	0.00
13	E_1u	1502	1416	6.36	0.00	0.75	0.86
14	E_1u	1064	1003	5.34	0.00	0.00	0.00
14	E_1u	1064	1003	5.34	0.00	0.75	0.86
15	E_2g	3215	3031	0.00	117.44	0.75	0.86
15	E_2g	3215	3031	0.00	117.44	0.75	0.86
16	E_2g	1636	1542	0.00	10.69	0.75	0.86
16	E_2g	1636	1542	0.00	10.69	0.75	0.86
17	E_2g	1197	1129	0.00	5.70	0.75	0.86
17	E_2g	1197	1129	0.00	5.70	0.75	0.86
18	E_2g	585	551	0.00	3.28	0.75	0.86
18	E_2g	585	551	0.00	3.28	0.75	0.86
19	E_2u	978	922	0.00	0.00	0.73	0.84
19	E_2u	978	922	0.00	0.00	0.70	0.82
20	E_2u	398	375	0.00	0.00	0.64	0.78
20	E_2u	398	375	0.00	0.00	0.47	0.64

Atom	x (Å)	y (Å)
C1	0.000	1.390
C2	1.204	0.695
C3	1.204	-0.695
C4	0.000	-1.390
C5	-1.204	-0.695
C6	-1.204	0.695
H7	0.000	2.472
H8	2.140	1.236
H9	2.140	-1.236
H10	0.000	-2.472
H11	-2.140	-1.236
H12	-2.140	1.236

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3904	2.4082	2.7808	2.4082	1.3904	1.0811	2.1460	3.3879	3.8619	3.3879	2.1460
C2	1.3904		1.3904	2.4082	2.7808	2.4082	2.1460	1.0811	2.1460	3.3879	3.8619	3.3879
C3	2.4082	1.3904		1.3904	2.4082	2.7808	3.3879	2.1460	1.0811	2.1460	3.3879	3.8619
C4	2.7808	2.4082	1.3904		1.3904	2.4082	3.8619	3.3879	2.1460	1.0811	2.1460	3.3879
C5	2.4082	2.7808	2.4082	1.3904		1.3904	3.3879	3.8619	3.3879	2.1460	1.0811	2.1460
C6	1.3904	2.4082	2.7808	2.4082	1.3904		2.1460	3.3879	3.8619	3.3879	2.1460	1.0811
H7	1.0811	2.1460	3.3879	3.8619	3.3879	2.1460		2.4715	4.2808	4.9431	4.2808	2.4715
H8	2.1460	1.0811	2.1460	3.3879	3.8619	3.3879	2.4715		2.4715	4.2808	4.9431	4.2808
H9	3.3879	2.1460	1.0811	2.1460	3.3879	3.8619	4.2808	2.4715		2.4715	4.2808	4.9431
H10	3.8619	3.3879	2.1460	1.0811	2.1460	3.3879	4.9431	4.2808	2.4715		2.4715	4.2808
H11	3.3879	3.8619	3.3879	2.1460	1.0811	2.1460	4.2808	4.9431	4.2808	2.4715		2.4715
H12	2.1460	3.3879	3.8619	3.3879	2.1460	1.0811	2.4715	4.2808	4.9431	4.2808	2.4715

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/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₆ (Benzene)