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	hartrees
Energy at 0K	-232.237353
Energy at 298.15K	-232.243709
Nuclear repulsion energy	204.258672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3202	3079	0.00
2	A_1g	1023	984	0.00
3	A_2g	1379	1326	0.00
4	A_2u	688	662	106.71
5	B_1u	3165	3044	0.00
6	B_1u	1023	984	0.00
7	B_2g	1022	983	0.00
8	B_2g	727	699	0.00
9	B_2u	1357	1305	0.00
10	B_2u	1171	1126	0.00
11	E_1g	866	833	0.00
11	E_1g	866	833	0.00
12	E_1u	3191	3069	34.38
12	E_1u	3191	3069	34.38
13	E_1u	1516	1458	8.39
13	E_1u	1516	1458	8.39
14	E_1u	1065	1024	5.40
14	E_1u	1065	1024	5.40
15	E_2g	3176	3054	0.00
15	E_2g	3176	3054	0.00
16	E_2g	1649	1586	0.00
16	E_2g	1649	1586	0.00
17	E_2g	1197	1151	0.00
17	E_2g	1197	1151	0.00
18	E_2g	618	594	0.00
18	E_2g	618	594	0.00
19	E_2u	991	953	0.00
19	E_2u	991	953	0.00
20	E_2u	411	395	0.00
20	E_2u	411	395	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.389
C2	1.203	0.694
C3	1.203	-0.694
C4	0.000	-1.389
C5	-1.203	-0.694
C6	-1.203	0.694
H7	0.000	2.472
H8	2.141	1.236
H9	2.141	-1.236
H10	0.000	-2.472
H11	-2.141	-1.236
H12	-2.141	1.236

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3888	2.4055	2.7776	2.4055	1.3888	1.0834	2.1464	3.3873	3.8610	3.3873	2.1464
C2	1.3888		1.3888	2.4055	2.7776	2.4055	2.1464	1.0834	2.1464	3.3873	3.8610	3.3873
C3	2.4055	1.3888		1.3888	2.4055	2.7776	3.3873	2.1464	1.0834	2.1464	3.3873	3.8610
C4	2.7776	2.4055	1.3888		1.3888	2.4055	3.8610	3.3873	2.1464	1.0834	2.1464	3.3873
C5	2.4055	2.7776	2.4055	1.3888		1.3888	3.3873	3.8610	3.3873	2.1464	1.0834	2.1464
C6	1.3888	2.4055	2.7776	2.4055	1.3888		2.1464	3.3873	3.8610	3.3873	2.1464	1.0834
H7	1.0834	2.1464	3.3873	3.8610	3.3873	2.1464		2.4722	4.2820	4.9445	4.2820	2.4722
H8	2.1464	1.0834	2.1464	3.3873	3.8610	3.3873	2.4722		2.4722	4.2820	4.9445	4.2820
H9	3.3873	2.1464	1.0834	2.1464	3.3873	3.8610	4.2820	2.4722		2.4722	4.2820	4.9445
H10	3.8610	3.3873	2.1464	1.0834	2.1464	3.3873	4.9445	4.2820	2.4722		2.4722	4.2820
H11	3.3873	3.8610	3.3873	2.1464	1.0834	2.1464	4.2820	4.9445	4.2820	2.4722		2.4722
H12	2.1464	3.3873	3.8610	3.3873	2.1464	1.0834	2.4722	4.2820	4.9445	4.2820	2.4722

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: B3PW91/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	-0.107
2	C	-0.107
3	C	-0.107
4	C	-0.107
5	C	-0.107
6	C	-0.107
7	H	0.107
8	H	0.107
9	H	0.107
10	H	0.107
11	H	0.107
12	H	0.107

<r²>	127.441
(<r²>)^1/2	11.289

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)