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	hartrees
Energy at 0K	-232.275024
Energy at 298.15K	-232.281317
HF Energy	-232.275024
Nuclear repulsion energy	203.077540

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	3210	3077	0.00	409.89	0.10	0.19
2	A_1g	1016	974	0.00	54.37	0.10	0.18
3	A_2g	1382	1325	0.00	0.00	0.75	0.86
4	A_2u	692	663	83.88	0.00	0.00	0.00
5	B_1u	3172	3041	0.00	0.00	0.00	0.00
6	B_1u	1013	971	0.00	0.00	0.00	0.00
7	B_2g	1010	969	0.00	0.00	0.75	0.86
8	B_2g	713	683	0.00	0.00	0.75	0.86
9	B_2u	1369	1313	0.00	0.00	0.00	0.00
10	B_2u	1179	1131	0.00	0.00	0.00	0.00
11	E_1g	864	829	0.00	5.69	0.75	0.86
11	E_1g	864	829	0.00	5.69	0.75	0.86
12	E_1u	3198	3066	56.36	0.00	0.00	0.00
12	E_1u	3198	3066	56.37	0.00	0.00	0.00
13	E_1u	1524	1461	6.13	0.00	0.00	0.00
13	E_1u	1524	1461	6.14	0.00	0.00	0.00
14	E_1u	1067	1023	3.54	0.00	0.00	0.00
14	E_1u	1067	1023	3.54	0.00	0.00	0.00
15	E_2g	3182	3050	0.00	147.87	0.75	0.86
15	E_2g	3182	3050	0.00	147.94	0.75	0.86
16	E_2g	1650	1582	0.00	11.32	0.75	0.86
16	E_2g	1650	1582	0.00	11.32	0.75	0.86
17	E_2g	1204	1155	0.00	9.93	0.75	0.86
17	E_2g	1204	1155	0.00	9.93	0.75	0.86
18	E_2g	610	585	0.00	3.53	0.75	0.86
18	E_2g	610	585	0.00	3.53	0.75	0.86
19	E_2u	974	934	0.00	0.00	0.00	0.00
19	E_2u	974	934	0.00	0.00	0.00	0.00
20	E_2u	408	391	0.00	0.00	0.00	0.00
20	E_2u	408	391	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.398
C2	1.210	0.699
C3	1.210	-0.699
C4	0.000	-1.398
C5	-1.210	-0.699
C6	-1.210	0.699
H7	0.000	2.484
H8	2.151	1.242
H9	2.151	-1.242
H10	0.000	-2.484
H11	-2.151	-1.242
H12	-2.151	1.242

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3977	2.4208	2.7953	2.4208	1.3977	1.0863	2.1568	3.4052	3.8816	3.4052	2.1568
C2	1.3977		1.3977	2.4208	2.7953	2.4208	2.1568	1.0863	2.1568	3.4052	3.8816	3.4052
C3	2.4208	1.3977		1.3977	2.4208	2.7953	3.4052	2.1568	1.0863	2.1568	3.4052	3.8816
C4	2.7953	2.4208	1.3977		1.3977	2.4208	3.8816	3.4052	2.1568	1.0863	2.1568	3.4052
C5	2.4208	2.7953	2.4208	1.3977		1.3977	3.4052	3.8816	3.4052	2.1568	1.0863	2.1568
C6	1.3977	2.4208	2.7953	2.4208	1.3977		2.1568	3.4052	3.8816	3.4052	2.1568	1.0863
H7	1.0863	2.1568	3.4052	3.8816	3.4052	2.1568		2.4840	4.3024	4.9680	4.3024	2.4840
H8	2.1568	1.0863	2.1568	3.4052	3.8816	3.4052	2.4840		2.4840	4.3024	4.9680	4.3024
H9	3.4052	2.1568	1.0863	2.1568	3.4052	3.8816	4.3024	2.4840		2.4840	4.3024	4.9680
H10	3.8816	3.4052	2.1568	1.0863	2.1568	3.4052	4.9680	4.3024	2.4840		2.4840	4.3024
H11	3.4052	3.8816	3.4052	2.1568	1.0863	2.1568	4.3024	4.9680	4.3024	2.4840		2.4840
H12	2.1568	3.4052	3.8816	3.4052	2.1568	1.0863	2.4840	4.3024	4.9680	4.3024	2.4840

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	-0.117
2	C	-0.117
3	C	-0.117
4	C	-0.117
5	C	-0.117
6	C	-0.117
7	H	0.117
8	H	0.117
9	H	0.117
10	H	0.117
11	H	0.117
12	H	0.117

<r²>	128.350
(<r²>)^1/2	11.329

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)