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	hartrees
Energy at 0K	-231.984078
Energy at 298.15K	-231.990359
HF Energy	-231.723722
Nuclear repulsion energy	203.323402

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	3072	0.00	365.65	0.10	0.19
2	A_1g	1024	971	0.00	51.24	0.10	0.19
3	A_2g	1396	1324	0.00	0.00	0.75	0.86
4	A_2u	696	660	85.82	0.00	0.00	0.00
5	B_1u	3204	3039	0.00	0.00	0.00	0.00
6	B_1u	1025	972	0.00	0.00	0.00	0.00
7	B_2g	974	924	0.00	0.00	0.75	0.86
8	B_2g	680	645	0.00	0.00	0.75	0.86
9	B_2u	1382	1311	0.00	0.00	0.00	0.00
10	B_2u	1198	1136	0.00	0.00	0.00	0.00
11	E_1g	864	820	0.00	5.68	0.75	0.86
11	E_1g	864	820	0.00	5.68	0.75	0.86
12	E_1u	3229	3063	45.70	0.00	0.68	0.81
12	E_1u	3229	3063	45.71	0.00	0.00	0.00
13	E_1u	1540	1461	7.77	0.00	0.00	0.00
13	E_1u	1540	1461	7.78	0.00	0.00	0.00
14	E_1u	1077	1021	3.31	0.00	0.00	0.00
14	E_1u	1077	1021	3.31	0.00	0.00	0.00
15	E_2g	3214	3048	0.00	131.32	0.75	0.86
15	E_2g	3214	3048	0.00	131.32	0.75	0.86
16	E_2g	1666	1580	0.00	10.98	0.75	0.86
16	E_2g	1666	1580	0.00	10.98	0.75	0.86
17	E_2g	1220	1157	0.00	9.50	0.75	0.86
17	E_2g	1220	1157	0.00	9.50	0.75	0.86
18	E_2g	623	591	0.00	3.54	0.75	0.86
18	E_2g	623	591	0.00	3.54	0.75	0.86
19	E_2u	954	905	0.00	0.00	0.00	0.00
19	E_2u	954	905	0.00	0.00	0.00	0.00
20	E_2u	412	391	0.00	0.00	0.00	0.00
20	E_2u	412	391	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.396
C2	1.209	0.698
C3	1.209	-0.698
C4	0.000	-1.396
C5	-1.209	-0.698
C6	-1.209	0.698
H7	0.000	2.481
H8	2.149	1.241
H9	2.149	-1.241
H10	0.000	-2.481
H11	-2.149	-1.241
H12	-2.149	1.241

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3959	2.4177	2.7917	2.4177	1.3959	1.0855	2.1545	3.4013	3.8772	3.4013	2.1545
C2	1.3959		1.3959	2.4177	2.7917	2.4177	2.1545	1.0855	2.1545	3.4013	3.8772	3.4013
C3	2.4177	1.3959		1.3959	2.4177	2.7917	3.4013	2.1545	1.0855	2.1545	3.4013	3.8772
C4	2.7917	2.4177	1.3959		1.3959	2.4177	3.8772	3.4013	2.1545	1.0855	2.1545	3.4013
C5	2.4177	2.7917	2.4177	1.3959		1.3959	3.4013	3.8772	3.4013	2.1545	1.0855	2.1545
C6	1.3959	2.4177	2.7917	2.4177	1.3959		2.1545	3.4013	3.8772	3.4013	2.1545	1.0855
H7	1.0855	2.1545	3.4013	3.8772	3.4013	2.1545		2.4813	4.2978	4.9627	4.2978	2.4813
H8	2.1545	1.0855	2.1545	3.4013	3.8772	3.4013	2.4813		2.4813	4.2978	4.9627	4.2978
H9	3.4013	2.1545	1.0855	2.1545	3.4013	3.8772	4.2978	2.4813		2.4813	4.2978	4.9627
H10	3.8772	3.4013	2.1545	1.0855	2.1545	3.4013	4.9627	4.2978	2.4813		2.4813	4.2978
H11	3.4013	3.8772	3.4013	2.1545	1.0855	2.1545	4.2978	4.9627	4.2978	2.4813		2.4813
H12	2.1545	3.4013	3.8772	3.4013	2.1545	1.0855	2.4813	4.2978	4.9627	4.2978	2.4813

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: B2PLYP=FULL/6-31G*

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: B2PLYP=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzene)