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	hartrees
Energy at 0K	-232.258726
Energy at 298.15K	-232.265128
HF Energy	-232.258726
Nuclear repulsion energy	204.554485

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	3220	3220	0.00	403.48	0.09	0.17
2	A_1g	1029	1029	0.00	70.51	0.05	0.10
3	A_2g	1391	1391	0.00	0.00	0.75	0.86
4	A_2u	697	697	111.03	0.00	0.00	0.00
5	B_1u	3183	3183	0.00	0.00	0.00	0.00
6	B_1u	1030	1030	0.00	0.00	0.00	0.00
7	B_2g	1042	1042	0.00	0.00	0.75	0.86
8	B_2g	734	734	0.00	0.00	0.75	0.86
9	B_2u	1336	1336	0.00	0.00	0.00	0.00
10	B_2u	1178	1178	0.00	0.00	0.00	0.00
11	E_1g	881	881	0.00	0.14	0.75	0.86
11	E_1g	881	881	0.00	0.13	0.75	0.86
12	E_1u	3209	3209	32.21	0.00	0.00	0.00
12	E_1u	3209	3209	32.10	0.00	0.00	0.00
13	E_1u	1529	1529	8.18	0.00	0.00	0.00
13	E_1u	1529	1529	8.18	0.00	0.00	0.00
14	E_1u	1073	1073	5.57	0.00	0.00	0.00
14	E_1u	1073	1073	5.55	0.00	0.00	0.00
15	E_2g	3193	3193	0.00	124.58	0.75	0.86
15	E_2g	3193	3193	0.00	124.70	0.75	0.86
16	E_2g	1668	1668	0.00	11.00	0.75	0.86
16	E_2g	1668	1668	0.00	10.72	0.75	0.86
17	E_2g	1209	1209	0.00	6.14	0.75	0.86
17	E_2g	1209	1209	0.00	6.28	0.75	0.86
18	E_2g	627	627	0.00	3.29	0.75	0.86
18	E_2g	627	627	0.00	3.27	0.75	0.86
19	E_2u	1013	1013	0.00	0.00	0.00	0.00
19	E_2u	1013	1013	0.00	0.00	0.00	0.00
20	E_2u	416	416	0.00	0.00	0.00	0.00
20	E_2u	416	416	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.387
C2	1.201	0.693
C3	1.201	-0.693
C4	0.000	-1.387
C5	-1.201	-0.693
C6	-1.201	0.693
H7	0.000	2.468
H8	2.138	1.234
H9	2.138	-1.234
H10	0.000	-2.468
H11	-2.138	-1.234
H12	-2.138	1.234

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3869	2.4022	2.7738	2.4022	1.3869	1.0814	2.1431	3.3822	3.8552	3.3822	2.1431
C2	1.3869		1.3869	2.4022	2.7738	2.4022	2.1431	1.0814	2.1431	3.3822	3.8552	3.3822
C3	2.4022	1.3869		1.3869	2.4022	2.7738	3.3822	2.1431	1.0814	2.1431	3.3822	3.8552
C4	2.7738	2.4022	1.3869		1.3869	2.4022	3.8552	3.3822	2.1431	1.0814	2.1431	3.3822
C5	2.4022	2.7738	2.4022	1.3869		1.3869	3.3822	3.8552	3.3822	2.1431	1.0814	2.1431
C6	1.3869	2.4022	2.7738	2.4022	1.3869		2.1431	3.3822	3.8552	3.3822	2.1431	1.0814
H7	1.0814	2.1431	3.3822	3.8552	3.3822	2.1431		2.4683	4.2752	4.9366	4.2752	2.4683
H8	2.1431	1.0814	2.1431	3.3822	3.8552	3.3822	2.4683		2.4683	4.2752	4.9366	4.2752
H9	3.3822	2.1431	1.0814	2.1431	3.3822	3.8552	4.2752	2.4683		2.4683	4.2752	4.9366
H10	3.8552	3.3822	2.1431	1.0814	2.1431	3.3822	4.9366	4.2752	2.4683		2.4683	4.2752
H11	3.3822	3.8552	3.3822	2.1431	1.0814	2.1431	4.2752	4.9366	4.2752	2.4683		2.4683
H12	2.1431	3.3822	3.8552	3.3822	2.1431	1.0814	2.4683	4.2752	4.9366	4.2752	2.4683

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: wB97X-D/cc-pVQZ

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	-0.064
2	C	-0.064
3	C	-0.064
4	C	-0.064
5	C	-0.064
6	C	-0.064
7	H	0.064
8	H	0.064
9	H	0.064
10	H	0.064
11	H	0.064
12	H	0.064

<r²>	127.189
(<r²>)^1/2	11.278

All results from a given calculation for C6H6 (Benzene)

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)