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	hartrees
Energy at 0K	-232.218857
Energy at 298.15K	-232.225249
HF Energy	-232.218857
Nuclear repulsion energy	202.541113

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	3227	3105	0.00	391.98	0.10	0.18
2	A_1g	1017	979	0.00	56.59	0.12	0.21
3	A_2g	1420	1366	0.00	0.00	0.75	0.86
4	A_2u	705	678	114.83	0.00	0.00	0.00
5	B_1u	3183	3062	0.00	0.00	0.00	0.00
6	B_1u	1044	1005	0.00	0.00	0.00	0.00
7	B_2g	1043	1004	0.00	0.00	0.75	0.86
8	B_2g	733	705	0.00	0.00	0.75	0.86
9	B_2u	1378	1325	0.00	0.00	0.00	0.00
10	B_2u	1216	1170	0.00	0.00	0.00	0.00
11	E_1g	886	852	0.00	5.23	0.75	0.86
11	E_1g	886	852	0.00	5.23	0.75	0.86
12	E_1u	3212	3091	66.26	0.00	0.00	0.00
12	E_1u	3212	3091	66.27	0.00	0.00	0.00
13	E_1u	1540	1481	7.87	0.00	0.00	0.00
13	E_1u	1540	1481	7.87	0.00	0.00	0.00
14	E_1u	1076	1035	4.05	0.00	0.00	0.00
14	E_1u	1076	1035	4.04	0.00	0.00	0.00
15	E_2g	3193	3072	0.00	143.41	0.75	0.86
15	E_2g	3193	3072	0.00	143.48	0.75	0.86
16	E_2g	1650	1588	0.00	12.36	0.75	0.86
16	E_2g	1650	1588	0.00	12.36	0.75	0.86
17	E_2g	1233	1186	0.00	9.18	0.75	0.86
17	E_2g	1233	1186	0.00	9.19	0.75	0.86
18	E_2g	629	606	0.00	3.61	0.75	0.86
18	E_2g	629	606	0.00	3.61	0.75	0.86
19	E_2u	1002	964	0.00	0.00	0.00	0.00
19	E_2u	1002	964	0.00	0.00	0.00	0.00
20	E_2u	416	400	0.00	0.00	0.00	0.00
20	E_2u	416	400	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.402
C2	1.214	0.701
C3	1.214	-0.701
C4	0.000	-1.402
C5	-1.214	-0.701
C6	-1.214	0.701
H7	0.000	2.488
H8	2.154	1.244
H9	2.154	-1.244
H10	0.000	-2.488
H11	-2.154	-1.244
H12	-2.154	1.244

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4022	2.4287	2.8044	2.4287	1.4022	1.0855	2.1602	3.4122	3.8899	3.4122	2.1602
C2	1.4022		1.4022	2.4287	2.8044	2.4287	2.1602	1.0855	2.1602	3.4122	3.8899	3.4122
C3	2.4287	1.4022		1.4022	2.4287	2.8044	3.4122	2.1602	1.0855	2.1602	3.4122	3.8899
C4	2.8044	2.4287	1.4022		1.4022	2.4287	3.8899	3.4122	2.1602	1.0855	2.1602	3.4122
C5	2.4287	2.8044	2.4287	1.4022		1.4022	3.4122	3.8899	3.4122	2.1602	1.0855	2.1602
C6	1.4022	2.4287	2.8044	2.4287	1.4022		2.1602	3.4122	3.8899	3.4122	2.1602	1.0855
H7	1.0855	2.1602	3.4122	3.8899	3.4122	2.1602		2.4877	4.3088	4.9754	4.3088	2.4877
H8	2.1602	1.0855	2.1602	3.4122	3.8899	3.4122	2.4877		2.4877	4.3088	4.9754	4.3088
H9	3.4122	2.1602	1.0855	2.1602	3.4122	3.8899	4.3088	2.4877		2.4877	4.3088	4.9754
H10	3.8899	3.4122	2.1602	1.0855	2.1602	3.4122	4.9754	4.3088	2.4877		2.4877	4.3088
H11	3.4122	3.8899	3.4122	2.1602	1.0855	2.1602	4.3088	4.9754	4.3088	2.4877		2.4877
H12	2.1602	3.4122	3.8899	3.4122	2.1602	1.0855	2.4877	4.3088	4.9754	4.3088	2.4877

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: TPSSh/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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Number	Element	Mulliken
1	C	-0.154
2	C	-0.154
3	C	-0.154
4	C	-0.154
5	C	-0.154
6	C	-0.154
7	H	0.154
8	H	0.154
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.154

<r²>	129.056
(<r²>)^1/2	11.360

All results from a given calculation for C6H6 (Benzene)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Benzene)