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	hartrees
Energy at 0K	-232.205057
Energy at 298.15K	-232.211374
HF Energy	-232.205057
Nuclear repulsion energy	204.704019

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	3227	3088	0.00	418.04	0.11	0.19
2	A_1g	1032	988	0.00	67.69	0.05	0.10
3	A_2g	1384	1324	0.00	0.00	0.75	0.86
4	A_2u	692	662	116.39	0.00	0.00	0.00
5	B_1u	3192	3054	0.00	0.00	0.00	0.00
6	B_1u	1021	977	0.00	0.00	0.00	0.00
7	B_2g	1001	958	0.00	0.00	0.75	0.86
8	B_2g	677	648	0.00	0.00	0.75	0.86
9	B_2u	1366	1307	0.00	0.00	0.00	0.00
10	B_2u	1180	1129	0.00	0.00	0.00	0.00
11	E_1g	869	831	0.00	0.09	0.75	0.86
11	E_1g	869	831	0.00	0.09	0.75	0.86
12	E_1u	3217	3079	32.51	0.00	0.00	0.00
12	E_1u	3217	3079	32.56	0.00	0.00	0.00
13	E_1u	1527	1461	8.25	0.00	0.00	0.00
13	E_1u	1527	1461	8.22	0.00	0.00	0.00
14	E_1u	1075	1029	6.23	0.00	0.00	0.00
14	E_1u	1075	1029	6.26	0.00	0.00	0.00
15	E_2g	3202	3064	0.00	128.59	0.75	0.86
15	E_2g	3202	3064	0.00	128.59	0.75	0.86
16	E_2g	1667	1595	0.00	9.75	0.75	0.86
16	E_2g	1667	1595	0.00	9.76	0.75	0.86
17	E_2g	1206	1154	0.00	6.04	0.75	0.86
17	E_2g	1206	1154	0.00	6.04	0.75	0.86
18	E_2g	617	591	0.00	4.74	0.75	0.86
18	E_2g	617	591	0.00	4.75	0.75	0.86
19	E_2u	975	933	0.00	0.00	0.00	0.00
19	E_2u	975	933	0.00	0.00	0.00	0.00
20	E_2u	406	388	0.00	0.00	0.00	0.00
20	E_2u	406	388	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.386
C2	1.200	0.693
C3	1.200	-0.693
C4	0.000	-1.386
C5	-1.200	-0.693
C6	-1.200	0.693
H7	0.000	2.467
H8	2.137	1.234
H9	2.137	-1.234
H10	0.000	-2.467
H11	-2.137	-1.234
H12	-2.137	1.234

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3857	2.4001	2.7714	2.4001	1.3857	1.0814	2.1420	3.3802	3.8528	3.3802	2.1420
C2	1.3857		1.3857	2.4001	2.7714	2.4001	2.1420	1.0814	2.1420	3.3802	3.8528	3.3802
C3	2.4001	1.3857		1.3857	2.4001	2.7714	3.3802	2.1420	1.0814	2.1420	3.3802	3.8528
C4	2.7714	2.4001	1.3857		1.3857	2.4001	3.8528	3.3802	2.1420	1.0814	2.1420	3.3802
C5	2.4001	2.7714	2.4001	1.3857		1.3857	3.3802	3.8528	3.3802	2.1420	1.0814	2.1420
C6	1.3857	2.4001	2.7714	2.4001	1.3857		2.1420	3.3802	3.8528	3.3802	2.1420	1.0814
H7	1.0814	2.1420	3.3802	3.8528	3.3802	2.1420		2.4671	4.2732	4.9343	4.2732	2.4671
H8	2.1420	1.0814	2.1420	3.3802	3.8528	3.3802	2.4671		2.4671	4.2732	4.9343	4.2732
H9	3.3802	2.1420	1.0814	2.1420	3.3802	3.8528	4.2732	2.4671		2.4671	4.2732	4.9343
H10	3.8528	3.3802	2.1420	1.0814	2.1420	3.3802	4.9343	4.2732	2.4671		2.4671	4.2732
H11	3.3802	3.8528	3.3802	2.1420	1.0814	2.1420	4.2732	4.9343	4.2732	2.4671		2.4671
H12	2.1420	3.3802	3.8528	3.3802	2.1420	1.0814	2.4671	4.2732	4.9343	4.2732	2.4671

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: B1B95/TZVP

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	-0.120
2	C	-0.120
3	C	-0.120
4	C	-0.120
5	C	-0.120
6	C	-0.120
7	H	0.120
8	H	0.120
9	H	0.120
10	H	0.120
11	H	0.120
12	H	0.120

<r²>	127.049
(<r²>)^1/2	11.272

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Benzene)