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	hartrees
Energy at 0K	-232.120927
Energy at 298.15K	-232.127171
HF Energy	-232.120927
Nuclear repulsion energy	202.075684

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	3149	3149	0.00	405.66	0.09	0.16
2	A_1g	994	994	0.00	256.52	0.09	0.17
3	A_2g	1332	1332	0.00	0.00	0.75	0.86
4	A_2u	665	665	107.33	0.00	0.00	0.00
5	B_1u	3113	3113	0.00	0.00	0.00	0.00
6	B_1u	990	990	0.00	0.00	0.00	0.00
7	B_2g	986	986	0.00	0.00	0.75	0.86
8	B_2g	696	696	0.00	0.00	0.75	0.86
9	B_2u	1349	1349	0.00	0.00	0.00	0.00
10	B_2u	1149	1149	0.00	0.00	0.00	0.00
11	E_1g	840	840	0.00	5.48	0.75	0.86
11	E_1g	840	840	0.00	5.46	0.75	0.86
12	E_1u	3138	3138	52.80	0.00	0.00	0.00
12	E_1u	3138	3138	52.76	0.00	0.00	0.00
13	E_1u	1467	1467	4.64	0.00	0.00	0.00
13	E_1u	1467	1467	4.64	0.00	0.00	0.00
14	E_1u	1037	1037	5.33	0.00	0.00	0.00
14	E_1u	1037	1037	5.32	0.00	0.00	0.00
15	E_2g	3123	3123	0.00	33.91	0.75	0.86
15	E_2g	3123	3123	0.00	33.92	0.75	0.86
16	E_2g	1597	1597	0.00	24.79	0.75	0.86
16	E_2g	1597	1597	0.00	24.83	0.75	0.86
17	E_2g	1168	1168	0.00	7.65	0.75	0.86
17	E_2g	1168	1168	0.00	7.55	0.75	0.86
18	E_2g	606	606	0.00	4.11	0.75	0.86
18	E_2g	606	606	0.00	4.19	0.75	0.86
19	E_2u	959	959	0.00	0.00	0.00	0.00
19	E_2u	959	959	0.00	0.00	0.00	0.00
20	E_2u	403	403	0.00	0.00	0.00	0.00
20	E_2u	403	403	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.404
C2	1.216	0.702
C3	1.216	-0.702
C4	0.000	-1.404
C5	-1.216	-0.702
C6	-1.216	0.702
H7	0.000	2.498
H8	2.163	1.249
H9	2.163	-1.249
H10	0.000	-2.498
H11	-2.163	-1.249
H12	-2.163	1.249

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4041	2.4320	2.8083	2.4320	1.4041	1.0936	2.1687	3.4231	3.9019	3.4231	2.1687
C2	1.4041		1.4041	2.4320	2.8083	2.4321	2.1687	1.0936	2.1687	3.4231	3.9019	3.4231
C3	2.4320	1.4041		1.4041	2.4321	2.8083	3.4231	2.1687	1.0936	2.1687	3.4231	3.9019
C4	2.8083	2.4320	1.4041		1.4041	2.4320	3.9019	3.4231	2.1687	1.0936	2.1687	3.4231
C5	2.4320	2.8083	2.4321	1.4041		1.4041	3.4231	3.9019	3.4231	2.1687	1.0936	2.1687
C6	1.4041	2.4321	2.8083	2.4320	1.4041		2.1687	3.4231	3.9019	3.4231	2.1687	1.0936
H7	1.0936	2.1687	3.4231	3.9019	3.4231	2.1687		2.4978	4.3263	4.9956	4.3263	2.4978
H8	2.1687	1.0936	2.1687	3.4231	3.9019	3.4231	2.4978		2.4978	4.3263	4.9956	4.3263
H9	3.4231	2.1687	1.0936	2.1687	3.4231	3.9019	4.3263	2.4978		2.4978	4.3263	4.9956
H10	3.9019	3.4231	2.1687	1.0936	2.1687	3.4231	4.9956	4.3263	2.4978		2.4978	4.3263
H11	3.4231	3.9019	3.4231	2.1687	1.0936	2.1687	4.3263	4.9956	4.3263	2.4978		2.4978
H12	2.1687	3.4231	3.9019	3.4231	2.1687	1.0936	2.4978	4.3263	4.9956	4.3263	2.4978

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: B97D3/daug-cc-pVDZ

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	1.078
2	C	1.078
3	C	1.078
4	C	1.078
5	C	1.078
6	C	1.078
7	H	-1.078
8	H	-1.078
9	H	-1.078
10	H	-1.078
11	H	-1.078
12	H	-1.078

<r²>	130.190
(<r²>)^1/2	11.410

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)