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	hartrees
Energy at 0K	-231.859649
Energy at 298.15K	-231.865966
HF Energy	-230.782238
Nuclear repulsion energy	204.380332

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	3232	3232	0.00	413.60	0.08	0.16
2	A_1g	1023	1023	0.00	87.50	0.03	0.06
3	A_2g	1368	1368	0.00	0.00	0.75	0.86
4	A_2u	699	699	109.66	0.00	0.63	0.77
5	B_1u	3185	3185	0.00	0.00	0.74	0.85
6	B_1u	1025	1025	0.00	0.00	0.09	0.16
7	B_2g	1036	1036	0.00	0.00	0.75	0.86
8	B_2g	712	712	0.00	0.00	0.75	0.86
9	B_2u	1467	1467	0.00	0.00	0.75	0.86
10	B_2u	1158	1158	0.00	0.00	0.53	0.69
11	E_1g	872	872	0.00	0.99	0.75	0.86
11	E_1g	872	872	0.00	0.99	0.75	0.86
12	E_1u	3215	3215	23.11	0.00	0.24	0.38
12	E_1u	3215	3215	23.11	0.00	0.11	0.20
13	E_1u	1511	1511	6.21	0.00	0.75	0.86
13	E_1u	1511	1511	6.21	0.00	0.75	0.86
14	E_1u	1064	1064	5.09	0.00	0.75	0.86
14	E_1u	1064	1064	5.09	0.00	0.75	0.86
15	E_2g	3195	3195	0.00	119.15	0.75	0.86
15	E_2g	3195	3195	0.00	119.15	0.75	0.86
16	E_2g	1632	1632	0.00	11.63	0.75	0.86
16	E_2g	1632	1632	0.00	11.63	0.75	0.86
17	E_2g	1188	1188	0.00	5.75	0.75	0.86
17	E_2g	1188	1188	0.00	5.75	0.75	0.86
18	E_2g	602	602	0.00	2.33	0.75	0.86
18	E_2g	602	602	0.00	2.33	0.75	0.86
19	E_2u	1006	1006	0.00	0.00	0.75	0.86
19	E_2u	1006	1006	0.00	0.00	0.72	0.84
20	E_2u	409	409	0.00	0.00	0.75	0.86
20	E_2u	409	409	0.00	0.00	0.73	0.85

Atom	x (Å)	y (Å)
C1	0.000	1.389
C2	1.203	0.694
C3	1.203	-0.694
C4	0.000	-1.389
C5	-1.203	-0.694
C6	-1.203	0.694
H7	0.000	2.468
H8	2.137	1.234
H9	2.137	-1.234
H10	0.000	-2.468
H11	-2.137	-1.234
H12	-2.137	1.234

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3888	2.4055	2.7776	2.4055	1.3888	1.0792	2.1429	3.3834	3.8568	3.3834	2.1429
C2	1.3888		1.3888	2.4055	2.7776	2.4055	2.1429	1.0792	2.1429	3.3834	3.8568	3.3834
C3	2.4055	1.3888		1.3888	2.4055	2.7776	3.3834	2.1429	1.0792	2.1429	3.3834	3.8568
C4	2.7776	2.4055	1.3888		1.3888	2.4055	3.8568	3.3834	2.1429	1.0792	2.1429	3.3834
C5	2.4055	2.7776	2.4055	1.3888		1.3888	3.3834	3.8568	3.3834	2.1429	1.0792	2.1429
C6	1.3888	2.4055	2.7776	2.4055	1.3888		2.1429	3.3834	3.8568	3.3834	2.1429	1.0792
H7	1.0792	2.1429	3.3834	3.8568	3.3834	2.1429		2.4680	4.2747	4.9360	4.2747	2.4680
H8	2.1429	1.0792	2.1429	3.3834	3.8568	3.3834	2.4680		2.4680	4.2747	4.9360	4.2747
H9	3.3834	2.1429	1.0792	2.1429	3.3834	3.8568	4.2747	2.4680		2.4680	4.2747	4.9360
H10	3.8568	3.3834	2.1429	1.0792	2.1429	3.3834	4.9360	4.2747	2.4680		2.4680	4.2747
H11	3.3834	3.8568	3.3834	2.1429	1.0792	2.1429	4.2747	4.9360	4.2747	2.4680		2.4680
H12	2.1429	3.3834	3.8568	3.3834	2.1429	1.0792	2.4680	4.2747	4.9360	4.2747	2.4680

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/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)