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	hartrees
Energy at 0K	-232.321919
Energy at 298.15K	-232.328239
HF Energy	-232.321919
Nuclear repulsion energy	203.404758

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	3193	3193	0.00	425.55	0.13	0.23
2	A_1g	1010	1010	0.00	60.26	0.09	0.16
3	A_2g	1382	1382	0.00	0.00	0.75	0.86
4	A_2u	689	689	110.78	0.00	0.00	0.00
5	B_1u	3155	3155	0.00	0.00	0.00	0.00
6	B_1u	1017	1017	0.00	0.00	0.00	0.00
7	B_2g	1014	1014	0.00	0.00	0.75	0.86
8	B_2g	718	718	0.00	0.00	0.75	0.86
9	B_2u	1351	1351	0.00	0.00	0.00	0.00
10	B_2u	1174	1174	0.00	0.00	0.00	0.00
11	E_1g	864	864	0.00	0.84	0.75	0.86
11	E_1g	864	864	0.00	0.83	0.75	0.86
12	E_1u	3182	3182	51.31	0.00	0.00	0.00
12	E_1u	3182	3182	51.32	0.00	0.00	0.00
13	E_1u	1514	1514	7.60	0.00	0.00	0.00
13	E_1u	1514	1514	7.60	0.00	0.00	0.00
14	E_1u	1061	1061	4.96	0.00	0.00	0.00
14	E_1u	1061	1061	4.96	0.00	0.00	0.00
15	E_2g	3165	3165	0.00	151.07	0.75	0.86
15	E_2g	3165	3165	0.00	151.05	0.75	0.86
16	E_2g	1637	1637	0.00	9.46	0.75	0.86
16	E_2g	1637	1637	0.00	9.46	0.75	0.86
17	E_2g	1199	1199	0.00	6.54	0.75	0.86
17	E_2g	1199	1199	0.00	6.54	0.75	0.86
18	E_2g	611	611	0.00	4.02	0.75	0.86
18	E_2g	611	611	0.00	4.02	0.75	0.86
19	E_2u	982	982	0.00	0.00	0.00	0.00
19	E_2u	982	982	0.00	0.00	0.00	0.00
20	E_2u	407	407	0.00	0.00	0.00	0.00
20	E_2u	407	407	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.395
C2	1.208	0.698
C3	1.208	-0.698
C4	0.000	-1.395
C5	-1.208	-0.698
C6	-1.208	0.698
H7	0.000	2.480
H8	2.148	1.240
H9	2.148	-1.240
H10	0.000	-2.480
H11	-2.148	-1.240
H12	-2.148	1.240

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3953	2.4167	2.7906	2.4167	1.3953	1.0852	2.1537	3.4000	3.8757	3.4000	2.1537
C2	1.3953		1.3953	2.4167	2.7906	2.4167	2.1537	1.0852	2.1537	3.4000	3.8757	3.4000
C3	2.4167	1.3953		1.3953	2.4167	2.7906	3.4000	2.1537	1.0852	2.1537	3.4000	3.8757
C4	2.7906	2.4167	1.3953		1.3953	2.4167	3.8757	3.4000	2.1537	1.0852	2.1537	3.4000
C5	2.4167	2.7906	2.4167	1.3953		1.3953	3.4000	3.8757	3.4000	2.1537	1.0852	2.1537
C6	1.3953	2.4167	2.7906	2.4167	1.3953		2.1537	3.4000	3.8757	3.4000	2.1537	1.0852
H7	1.0852	2.1537	3.4000	3.8757	3.4000	2.1537		2.4804	4.2962	4.9609	4.2962	2.4804
H8	2.1537	1.0852	2.1537	3.4000	3.8757	3.4000	2.4804		2.4804	4.2962	4.9609	4.2962
H9	3.4000	2.1537	1.0852	2.1537	3.4000	3.8757	4.2962	2.4804		2.4804	4.2962	4.9609
H10	3.8757	3.4000	2.1537	1.0852	2.1537	3.4000	4.9609	4.2962	2.4804		2.4804	4.2962
H11	3.4000	3.8757	3.4000	2.1537	1.0852	2.1537	4.2962	4.9609	4.2962	2.4804		2.4804
H12	2.1537	3.4000	3.8757	3.4000	2.1537	1.0852	2.4804	4.2962	4.9609	4.2962	2.4804

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/6-311G**

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	-0.091
2	C	-0.091
3	C	-0.091
4	C	-0.091
5	C	-0.091
6	C	-0.091
7	H	0.091
8	H	0.091
9	H	0.091
10	H	0.091
11	H	0.091
12	H	0.091

<r²>	128.334
(<r²>)^1/2	11.328

All results from a given calculation for C6H6 (Benzene)

using model chemistry: TPSSh/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Benzene)