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	hartrees
Energy at 0K	-232.203000
Energy at 298.15K	-232.209308
Nuclear repulsion energy	203.792902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3203	3084	0.00
2	A_1g	1022	984	0.00
3	A_2g	1380	1329	0.00
4	A_2u	683	657	126.11
5	B_1u	3166	3048	0.00
6	B_1u	1020	982	0.00
7	B_2g	1005	968	0.00
8	B_2g	721	695	0.00
9	B_2u	1363	1312	0.00
10	B_2u	1178	1134	0.00
11	E_1g	856	825	0.00
11	E_1g	856	825	0.00
12	E_1u	3192	3073	52.18
12	E_1u	3192	3073	52.18
13	E_1u	1520	1463	9.12
13	E_1u	1520	1463	9.12
14	E_1u	1066	1026	6.15
14	E_1u	1066	1026	6.15
15	E_2g	3176	3057	0.00
15	E_2g	3176	3057	0.00
16	E_2g	1656	1594	0.00
16	E_2g	1656	1594	0.00
17	E_2g	1201	1156	0.00
17	E_2g	1201	1156	0.00
18	E_2g	620	597	0.00
18	E_2g	620	597	0.00
19	E_2u	967	931	0.00
19	E_2u	967	931	0.00
20	E_2u	410	395	0.00
20	E_2u	410	395	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.392
C2	1.205	0.696
C3	1.205	-0.696
C4	0.000	-1.392
C5	-1.205	-0.696
C6	-1.205	0.696
H7	0.000	2.478
H8	2.146	1.239
H9	2.146	-1.239
H10	0.000	-2.478
H11	-2.146	-1.239
H12	-2.146	1.239

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3919	2.4109	2.7838	2.4109	1.3919	1.0862	2.1515	3.3953	3.8700	3.3953	2.1515
C2	1.3919		1.3919	2.4109	2.7838	2.4109	2.1515	1.0862	2.1515	3.3953	3.8700	3.3953
C3	2.4109	1.3919		1.3919	2.4109	2.7838	3.3953	2.1515	1.0862	2.1515	3.3953	3.8700
C4	2.7838	2.4109	1.3919		1.3919	2.4109	3.8700	3.3953	2.1515	1.0862	2.1515	3.3953
C5	2.4109	2.7838	2.4109	1.3919		1.3919	3.3953	3.8700	3.3953	2.1515	1.0862	2.1515
C6	1.3919	2.4109	2.7838	2.4109	1.3919		2.1515	3.3953	3.8700	3.3953	2.1515	1.0862
H7	1.0862	2.1515	3.3953	3.8700	3.3953	2.1515		2.4781	4.2922	4.9562	4.2922	2.4781
H8	2.1515	1.0862	2.1515	3.3953	3.8700	3.3953	2.4781		2.4781	4.2922	4.9562	4.2922
H9	3.3953	2.1515	1.0862	2.1515	3.3953	3.8700	4.2922	2.4781		2.4781	4.2922	4.9562
H10	3.8700	3.3953	2.1515	1.0862	2.1515	3.3953	4.9562	4.2922	2.4781		2.4781	4.2922
H11	3.3953	3.8700	3.3953	2.1515	1.0862	2.1515	4.2922	4.9562	4.2922	2.4781		2.4781
H12	2.1515	3.3953	3.8700	3.3953	2.1515	1.0862	2.4781	4.2922	4.9562	4.2922	2.4781

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: B3PW91/6-311G*

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	-0.202
2	C	-0.202
3	C	-0.202
4	C	-0.202
5	C	-0.202
6	C	-0.202
7	H	0.202
8	H	0.202
9	H	0.202
10	H	0.202
11	H	0.202
12	H	0.202

<r²>	127.854
(<r²>)^1/2	11.307

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Benzene)