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	hartrees
Energy at 0K	-232.265121
Energy at 298.15K	-232.271457
HF Energy	-232.265121
Nuclear repulsion energy	204.350196

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	3224	3076	0.00	407.34	0.11	0.20
2	A_1g	1030	982	0.00	67.83	0.05	0.10
3	A_2g	1386	1322	0.00	0.00	0.75	0.86
4	A_2u	692	660	119.46	0.00	0.00	0.00
5	B_1u	3189	3042	0.00	0.00	0.00	0.00
6	B_1u	1028	980	0.00	0.00	0.00	0.00
7	B_2g	1004	958	0.00	0.00	0.75	0.86
8	B_2g	688	656	0.00	0.00	0.75	0.86
9	B_2u	1362	1300	0.00	0.00	0.00	0.00
10	B_2u	1182	1128	0.00	0.00	0.00	0.00
11	E_1g	869	829	0.00	0.05	0.75	0.86
11	E_1g	869	829	0.00	0.06	0.75	0.86
12	E_1u	3214	3066	29.93	0.00	0.00	0.00
12	E_1u	3214	3066	29.93	0.00	0.00	0.00
13	E_1u	1525	1455	8.87	0.00	0.00	0.00
13	E_1u	1525	1455	8.87	0.00	0.00	0.00
14	E_1u	1073	1023	6.83	0.00	0.00	0.00
14	E_1u	1073	1023	6.83	0.00	0.00	0.00
15	E_2g	3199	3051	0.00	124.89	0.75	0.86
15	E_2g	3199	3051	0.00	124.86	0.75	0.86
16	E_2g	1662	1585	0.00	10.14	0.75	0.86
16	E_2g	1662	1585	0.00	10.14	0.75	0.86
17	E_2g	1207	1151	0.00	5.77	0.75	0.86
17	E_2g	1207	1151	0.00	5.77	0.75	0.86
18	E_2g	624	595	0.00	4.73	0.75	0.86
18	E_2g	624	595	0.00	4.74	0.75	0.86
19	E_2u	975	931	0.00	0.00	0.00	0.00
19	E_2u	975	931	0.00	0.00	0.00	0.00
20	E_2u	409	390	0.00	0.00	0.00	0.00
20	E_2u	409	390	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.388
C2	1.202	0.694
C3	1.202	-0.694
C4	0.000	-1.388
C5	-1.202	-0.694
C6	-1.202	0.694
H7	0.000	2.471
H8	2.140	1.236
H9	2.140	-1.236
H10	0.000	-2.471
H11	-2.140	-1.236
H12	-2.140	1.236

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3881	2.4043	2.7763	2.4043	1.3881	1.0831	2.1456	3.3859	3.8594	3.3859	2.1456
C2	1.3881		1.3881	2.4043	2.7763	2.4043	2.1456	1.0831	2.1456	3.3859	3.8594	3.3859
C3	2.4043	1.3881		1.3881	2.4043	2.7763	3.3859	2.1456	1.0831	2.1456	3.3859	3.8594
C4	2.7763	2.4043	1.3881		1.3881	2.4043	3.8594	3.3859	2.1456	1.0831	2.1456	3.3859
C5	2.4043	2.7763	2.4043	1.3881		1.3881	3.3859	3.8594	3.3859	2.1456	1.0831	2.1456
C6	1.3881	2.4043	2.7763	2.4043	1.3881		2.1456	3.3859	3.8594	3.3859	2.1456	1.0831
H7	1.0831	2.1456	3.3859	3.8594	3.3859	2.1456		2.4713	4.2804	4.9426	4.2804	2.4713
H8	2.1456	1.0831	2.1456	3.3859	3.8594	3.3859	2.4713		2.4713	4.2804	4.9426	4.2804
H9	3.3859	2.1456	1.0831	2.1456	3.3859	3.8594	4.2804	2.4713		2.4713	4.2804	4.9426
H10	3.8594	3.3859	2.1456	1.0831	2.1456	3.3859	4.9426	4.2804	2.4713		2.4713	4.2804
H11	3.3859	3.8594	3.3859	2.1456	1.0831	2.1456	4.2804	4.9426	4.2804	2.4713		2.4713
H12	2.1456	3.3859	3.8594	3.3859	2.1456	1.0831	2.4713	4.2804	4.9426	4.2804	2.4713

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: mPW1PW91/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	-0.111
2	C	-0.111
3	C	-0.111
4	C	-0.111
5	C	-0.111
6	C	-0.111
7	H	0.111
8	H	0.111
9	H	0.111
10	H	0.111
11	H	0.111
12	H	0.111

<r²>	127.403
(<r²>)^1/2	11.287

All results from a given calculation for C6H6 (Benzene)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Benzene)