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	hartrees
Energy at 0K	-232.159040
Energy at 298.15K	-232.165335
Nuclear repulsion energy	203.430833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3222	3082	0.00
2	A_1g	1028	983	0.00
3	A_2g	1382	1322	0.00
4	A_2u	691	661	91.80
5	B_1u	3185	3047	0.00
6	B_1u	1015	971	0.00
7	B_2g	1012	968	0.00
8	B_2g	718	687	0.00
9	B_2u	1379	1319	0.00
10	B_2u	1185	1134	0.00
11	E_1g	864	826	0.00
11	E_1g	864	826	0.00
12	E_1u	3211	3072	46.32
12	E_1u	3211	3072	46.32
13	E_1u	1531	1464	7.59
13	E_1u	1531	1464	7.59
14	E_1u	1074	1027	4.31
14	E_1u	1074	1027	4.31
15	E_2g	3195	3057	0.00
15	E_2g	3195	3057	0.00
16	E_2g	1667	1595	0.00
16	E_2g	1667	1595	0.00
17	E_2g	1208	1156	0.00
17	E_2g	1208	1156	0.00
18	E_2g	618	591	0.00
18	E_2g	618	591	0.00
19	E_2u	972	930	0.00
19	E_2u	972	930	0.00
20	E_2u	412	394	0.00
20	E_2u	412	394	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.395
C2	1.208	0.697
C3	1.208	-0.697
C4	0.000	-1.395
C5	-1.208	-0.697
C6	-1.208	0.697
H7	0.000	2.482
H8	2.149	1.241
H9	2.149	-1.241
H10	0.000	-2.482
H11	-2.149	-1.241
H12	-2.149	1.241

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3946	2.4155	2.7892	2.4155	1.3946	1.0873	2.1549	3.4008	3.8765	3.4008	2.1549
C2	1.3946		1.3946	2.4155	2.7892	2.4155	2.1549	1.0873	2.1549	3.4008	3.8765	3.4008
C3	2.4155	1.3946		1.3946	2.4155	2.7892	3.4008	2.1549	1.0873	2.1549	3.4008	3.8765
C4	2.7892	2.4155	1.3946		1.3946	2.4155	3.8765	3.4008	2.1549	1.0873	2.1549	3.4008
C5	2.4155	2.7892	2.4155	1.3946		1.3946	3.4008	3.8765	3.4008	2.1549	1.0873	2.1549
C6	1.3946	2.4155	2.7892	2.4155	1.3946		2.1549	3.4008	3.8765	3.4008	2.1549	1.0873
H7	1.0873	2.1549	3.4008	3.8765	3.4008	2.1549		2.4819	4.2987	4.9638	4.2987	2.4819
H8	2.1549	1.0873	2.1549	3.4008	3.8765	3.4008	2.4819		2.4819	4.2987	4.9638	4.2987
H9	3.4008	2.1549	1.0873	2.1549	3.4008	3.8765	4.2987	2.4819		2.4819	4.2987	4.9638
H10	3.8765	3.4008	2.1549	1.0873	2.1549	3.4008	4.9638	4.2987	2.4819		2.4819	4.2987
H11	3.4008	3.8765	3.4008	2.1549	1.0873	2.1549	4.2987	4.9638	4.2987	2.4819		2.4819
H12	2.1549	3.4008	3.8765	3.4008	2.1549	1.0873	2.4819	4.2987	4.9638	4.2987	2.4819

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: B3PW91/6-31G*

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	ESP
1	C	-0.162	-0.131
2	C	-0.162	-0.130
3	C	-0.162	-0.130
4	C	-0.162	-0.131
5	C	-0.162	-0.126
6	C	-0.162	-0.126
7	H	0.162	0.129
8	H	0.162	0.130
9	H	0.162	0.130
10	H	0.162	0.129
11	H	0.162	0.128
12	H	0.162	0.128

<r²>	127.891
(<r²>)^1/2	11.309

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzene)