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	hartrees
Energy at 0K	-232.347323
Energy at 298.15K	-232.353633
HF Energy	-232.347323
Nuclear repulsion energy	203.800557

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	3187	3187	0.00	316.29	0.09	0.17
2	A_1g	1011	1011	0.00	80.63	0.01	0.01
3	A_2g	1384	1384	0.00	0.00	0.75	0.86
4	A_2u	691	691	107.76	0.00	0.00	0.00
5	B_1u	3150	3150	0.00	0.00	0.00	0.00
6	B_1u	1023	1023	0.00	0.00	0.00	0.00
7	B_2g	1020	1020	0.00	0.00	0.75	0.86
8	B_2g	720	720	0.00	0.00	0.75	0.86
9	B_2u	1347	1347	0.00	0.00	0.00	0.00
10	B_2u	1169	1169	0.00	0.00	0.00	0.00
11	E_1g	868	868	0.00	0.01	0.75	0.86
11	E_1g	868	868	0.00	0.03	0.75	0.86
12	E_1u	3176	3176	40.94	0.00	0.00	0.00
12	E_1u	3176	3176	40.94	0.00	0.00	0.00
13	E_1u	1515	1515	6.10	0.00	0.00	0.00
13	E_1u	1515	1515	6.10	0.00	0.00	0.00
14	E_1u	1060	1060	4.62	0.00	0.00	0.00
14	E_1u	1060	1060	4.62	0.00	0.00	0.00
15	E_2g	3160	3160	0.00	111.05	0.75	0.86
15	E_2g	3160	3160	0.00	111.12	0.75	0.86
16	E_2g	1633	1633	0.00	13.52	0.75	0.86
16	E_2g	1633	1633	0.00	14.53	0.75	0.86
17	E_2g	1196	1196	0.00	11.93	0.75	0.86
17	E_2g	1196	1196	0.00	12.03	0.75	0.86
18	E_2g	610	610	0.00	1.81	0.75	0.86
18	E_2g	610	610	0.00	1.82	0.75	0.86
19	E_2u	994	994	0.00	0.00	0.00	0.00
19	E_2u	994	994	0.00	0.00	0.00	0.00
20	E_2u	408	408	0.00	0.00	0.00	0.00
20	E_2u	408	408	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.392
C2	1.206	0.696
C3	1.206	-0.696
C4	0.000	-1.392
C5	-1.206	-0.696
C6	-1.206	0.696
H7	0.000	2.476
H8	2.144	1.238
H9	2.144	-1.238
H10	0.000	-2.476
H11	-2.144	-1.238
H12	-2.144	1.238

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3924	2.4117	2.7848	2.4117	1.3924	1.0838	2.1500	3.3938	3.8686	3.3938	2.1500
C2	1.3924		1.3924	2.4117	2.7848	2.4117	2.1500	1.0838	2.1500	3.3938	3.8686	3.3938
C3	2.4117	1.3924		1.3924	2.4117	2.7848	3.3938	2.1500	1.0838	2.1500	3.3938	3.8686
C4	2.7848	2.4117	1.3924		1.3924	2.4117	3.8686	3.3938	2.1500	1.0838	2.1500	3.3938
C5	2.4117	2.7848	2.4117	1.3924		1.3924	3.3938	3.8686	3.3938	2.1500	1.0838	2.1500
C6	1.3924	2.4117	2.7848	2.4117	1.3924		2.1500	3.3938	3.8686	3.3938	2.1500	1.0838
H7	1.0838	2.1500	3.3938	3.8686	3.3938	2.1500		2.4762	4.2888	4.9523	4.2888	2.4762
H8	2.1500	1.0838	2.1500	3.3938	3.8686	3.3938	2.4762		2.4762	4.2888	4.9523	4.2888
H9	3.3938	2.1500	1.0838	2.1500	3.3938	3.8686	4.2888	2.4762		2.4762	4.2888	4.9523
H10	3.8686	3.3938	2.1500	1.0838	2.1500	3.3938	4.9523	4.2888	2.4762		2.4762	4.2888
H11	3.3938	3.8686	3.3938	2.1500	1.0838	2.1500	4.2888	4.9523	4.2888	2.4762		2.4762
H12	2.1500	3.3938	3.8686	3.3938	2.1500	1.0838	2.4762	4.2888	4.9523	4.2888	2.4762

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/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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Number	Element	Mulliken
1	C	-0.188
2	C	-0.188
3	C	-0.188
4	C	-0.188
5	C	-0.188
6	C	-0.188
7	H	0.188
8	H	0.188
9	H	0.188
10	H	0.188
11	H	0.188
12	H	0.188

<r²>	128.158
(<r²>)^1/2	11.321

All results from a given calculation for C6H6 (Benzene)

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)