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	hartrees
Energy at 0K	-230.886615
Energy at 298.15K	-230.893035
Nuclear repulsion energy	203.308295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3231	3100	0.00
2	A_1g	1021	980	0.00
3	A_2g	1428	1370	0.00
4	A_2u	698	670	138.31
5	B_1u	3191	3062	0.00
6	B_1u	1061	1018	0.00
7	B_2g	1049	1007	0.00
8	B_2g	753	723	0.00
9	B_2u	1337	1283	0.00
10	B_2u	1227	1177	0.00
11	E_1g	879	843	0.00
11	E_1g	879	843	0.00
12	E_1u	3217	3087	28.50
12	E_1u	3217	3087	28.51
13	E_1u	1537	1475	13.60
13	E_1u	1537	1475	13.60
14	E_1u	1072	1029	5.01
14	E_1u	1072	1029	5.01
15	E_2g	3201	3071	0.00
15	E_2g	3201	3071	0.00
16	E_2g	1637	1570	0.00
16	E_2g	1637	1570	0.00
17	E_2g	1238	1188	0.00
17	E_2g	1238	1188	0.00
18	E_2g	644	618	0.00
18	E_2g	644	618	0.00
19	E_2u	1010	969	0.00
19	E_2u	1010	969	0.00
20	E_2u	419	402	0.00
20	E_2u	419	402	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.396
C2	1.209	0.698
C3	1.209	-0.698
C4	0.000	-1.396
C5	-1.209	-0.698
C6	-1.209	0.698
H7	0.000	2.481
H8	2.149	1.241
H9	2.149	-1.241
H10	0.000	-2.481
H11	-2.149	-1.241
H12	-2.149	1.241

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3960	2.4180	2.7921	2.4180	1.3960	1.0852	2.1544	3.4014	3.8773	3.4014	2.1544
C2	1.3960		1.3960	2.4180	2.7921	2.4180	2.1544	1.0852	2.1544	3.4014	3.8773	3.4014
C3	2.4180	1.3960		1.3960	2.4180	2.7921	3.4014	2.1544	1.0852	2.1544	3.4014	3.8773
C4	2.7921	2.4180	1.3960		1.3960	2.4180	3.8773	3.4014	2.1544	1.0852	2.1544	3.4014
C5	2.4180	2.7921	2.4180	1.3960		1.3960	3.4014	3.8773	3.4014	2.1544	1.0852	2.1544
C6	1.3960	2.4180	2.7921	2.4180	1.3960		2.1544	3.4014	3.8773	3.4014	2.1544	1.0852
H7	1.0852	2.1544	3.4014	3.8773	3.4014	2.1544		2.4812	4.2976	4.9625	4.2976	2.4812
H8	2.1544	1.0852	2.1544	3.4014	3.8773	3.4014	2.4812		2.4812	4.2976	4.9625	4.2976
H9	3.4014	2.1544	1.0852	2.1544	3.4014	3.8773	4.2976	2.4812		2.4812	4.2976	4.9625
H10	3.8773	3.4014	2.1544	1.0852	2.1544	3.4014	4.9625	4.2976	2.4812		2.4812	4.2976
H11	3.4014	3.8773	3.4014	2.1544	1.0852	2.1544	4.2976	4.9625	4.2976	2.4812		2.4812
H12	2.1544	3.4014	3.8773	3.4014	2.1544	1.0852	2.4812	4.2976	4.9625	4.2976	2.4812

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: B3PW91/3-21G*

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	-0.216
2	C	-0.216
3	C	-0.216
4	C	-0.216
5	C	-0.216
6	C	-0.216
7	H	0.216
8	H	0.216
9	H	0.216
10	H	0.216
11	H	0.216
12	H	0.216

<r²>	128.243
(<r²>)^1/2	11.324

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Benzene)