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	hartrees
Energy at 0K	-230.787450
Energy at 298.15K	-230.794110
HF Energy	-230.787450
Nuclear repulsion energy	205.327089

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	3351	3037	0.00	379.17	0.11	0.20
2	A_1g	1072	972	0.00	75.42	0.04	0.08
3	A_2g	1499	1358	0.00	0.00	0.00	0.00
4	A_2u	759	688	134.52	0.00	0.00	0.00
5	B_1u	3310	3000	0.00	0.00	0.00	0.00
6	B_1u	1096	993	0.00	0.00	0.00	0.00
7	B_2g	1121	1016	0.00	0.00	0.00	0.00
8	B_2g	771	698	0.00	0.00	0.00	0.00
9	B_2u	1337	1212	0.00	0.00	0.00	0.00
10	B_2u	1171	1061	0.00	0.00	0.00	0.00
11	E_1g	956	867	0.00	0.56	0.75	0.86
11	E_1g	956	867	0.00	0.56	0.75	0.86
12	E_1u	3340	3027	45.89	0.00	0.00	0.00
12	E_1u	3340	3027	45.89	0.00	0.00	0.00
13	E_1u	1635	1482	10.81	0.00	0.00	0.00
13	E_1u	1635	1482	10.81	0.00	0.00	0.00
14	E_1u	1129	1023	3.82	0.00	0.00	0.00
14	E_1u	1129	1023	3.82	0.00	0.00	0.00
15	E_2g	3321	3010	0.00	119.30	0.75	0.86
15	E_2g	3321	3010	0.00	119.30	0.75	0.86
16	E_2g	1773	1607	0.00	12.89	0.75	0.86
16	E_2g	1773	1607	0.00	12.89	0.75	0.86
17	E_2g	1282	1162	0.00	4.49	0.75	0.86
17	E_2g	1282	1162	0.00	4.49	0.75	0.86
18	E_2g	663	601	0.00	4.36	0.75	0.86
18	E_2g	663	601	0.00	4.36	0.75	0.86
19	E_2u	1102	998	0.00	0.00	0.00	0.00
19	E_2u	1102	998	0.00	0.00	0.00	0.00
20	E_2u	451	409	0.00	0.00	0.00	0.00
20	E_2u	451	409	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.383
C2	1.197	0.691
C3	1.197	-0.691
C4	0.000	-1.383
C5	-1.197	-0.691
C6	-1.197	0.691
H7	0.000	2.456
H8	2.127	1.228
H9	2.127	-1.228
H10	0.000	-2.456
H11	-2.127	-1.228
H12	-2.127	1.228

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3826	2.3947	2.7652	2.3947	1.3826	1.0734	2.1325	3.3673	3.8385	3.3673	2.1325
C2	1.3826		1.3826	2.3947	2.7652	2.3947	2.1325	1.0734	2.1325	3.3673	3.8385	3.3673
C3	2.3947	1.3826		1.3826	2.3947	2.7652	3.3673	2.1325	1.0734	2.1325	3.3673	3.8385
C4	2.7652	2.3947	1.3826		1.3826	2.3947	3.8385	3.3673	2.1325	1.0734	2.1325	3.3673
C5	2.3947	2.7652	2.3947	1.3826		1.3826	3.3673	3.8385	3.3673	2.1325	1.0734	2.1325
C6	1.3826	2.3947	2.7652	2.3947	1.3826		2.1325	3.3673	3.8385	3.3673	2.1325	1.0734
H7	1.0734	2.1325	3.3673	3.8385	3.3673	2.1325		2.4560	4.2538	4.9119	4.2538	2.4560
H8	2.1325	1.0734	2.1325	3.3673	3.8385	3.3673	2.4560		2.4560	4.2538	4.9119	4.2538
H9	3.3673	2.1325	1.0734	2.1325	3.3673	3.8385	4.2538	2.4560		2.4560	4.2538	4.9119
H10	3.8385	3.3673	2.1325	1.0734	2.1325	3.3673	4.9119	4.2538	2.4560		2.4560	4.2538
H11	3.3673	3.8385	3.3673	2.1325	1.0734	2.1325	4.2538	4.9119	4.2538	2.4560		2.4560
H12	2.1325	3.3673	3.8385	3.3673	2.1325	1.0734	2.4560	4.2538	4.9119	4.2538	2.4560

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: HF/Def2TZVPP

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	-0.092
2	C	-0.092
3	C	-0.092
4	C	-0.092
5	C	-0.092
6	C	-0.092
7	H	0.092
8	H	0.092
9	H	0.092
10	H	0.092
11	H	0.092
12	H	0.092

<r²>	126.730
(<r²>)^1/2	11.257

All results from a given calculation for C6H6 (Benzene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₆ (Benzene)