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	hartrees
Energy at 0K	-230.626499
Energy at 298.15K	-230.632913
HF Energy	-230.446865
Nuclear repulsion energy	202.955832

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	3238	3238	0.00	315.11	0.10	0.18
2	A_1g	1010	1010	0.00	50.31	0.11	0.21
3	A_2g	1443	1443	0.00	0.00	0.75	0.86
4	A_2u	700	700	121.09	0.00	0.00	0.00
5	B_1u	3199	3199	0.00	0.00	0.75	0.86
6	B_1u	1070	1070	0.00	0.00	0.00	0.00
7	B_2g	1019	1019	0.00	0.00	0.75	0.86
8	B_2g	741	741	0.00	0.00	0.00	0.00
9	B_2u	1317	1317	0.00	0.00	0.00	0.00
10	B_2u	1235	1235	0.00	0.00	0.00	0.00
11	E_1g	878	878	0.00	6.59	0.75	0.86
11	E_1g	878	878	0.00	6.59	0.75	0.86
12	E_1u	3225	3225	32.01	0.00	0.00	0.00
12	E_1u	3225	3225	32.01	0.00	0.00	0.00
13	E_1u	1544	1544	11.82	0.00	0.00	0.00
13	E_1u	1544	1544	11.83	0.00	0.00	0.00
14	E_1u	1068	1068	3.56	0.00	0.00	0.00
14	E_1u	1068	1068	3.56	0.00	0.00	0.00
15	E_2g	3208	3208	0.00	117.43	0.75	0.86
15	E_2g	3208	3208	0.00	117.43	0.75	0.86
16	E_2g	1624	1624	0.00	12.71	0.75	0.86
16	E_2g	1624	1624	0.00	12.71	0.75	0.86
17	E_2g	1246	1246	0.00	7.78	0.75	0.86
17	E_2g	1246	1246	0.00	7.78	0.75	0.86
18	E_2g	650	650	0.00	3.42	0.75	0.86
18	E_2g	650	650	0.00	3.42	0.75	0.86
19	E_2u	994	994	0.00	0.00	0.00	0.00
19	E_2u	994	994	0.00	0.00	0.00	0.00
20	E_2u	422	422	0.00	0.00	0.00	0.00
20	E_2u	422	422	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.399
C2	1.212	0.700
C3	1.212	-0.700
C4	0.000	-1.399
C5	-1.212	-0.700
C6	-1.212	0.700
H7	0.000	2.483
H8	2.150	1.241
H9	2.150	-1.241
H10	0.000	-2.483
H11	-2.150	-1.241
H12	-2.150	1.241

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3994	2.4238	2.7987	2.4238	1.3994	1.0832	2.1558	3.4052	3.8819	3.4052	2.1558
C2	1.3994		1.3994	2.4238	2.7987	2.4238	2.1558	1.0832	2.1558	3.4052	3.8819	3.4052
C3	2.4238	1.3994		1.3994	2.4238	2.7987	3.4052	2.1558	1.0832	2.1558	3.4052	3.8819
C4	2.7987	2.4238	1.3994		1.3994	2.4238	3.8819	3.4052	2.1558	1.0832	2.1558	3.4052
C5	2.4238	2.7987	2.4238	1.3994		1.3994	3.4052	3.8819	3.4052	2.1558	1.0832	2.1558
C6	1.3994	2.4238	2.7987	2.4238	1.3994		2.1558	3.4052	3.8819	3.4052	2.1558	1.0832
H7	1.0832	2.1558	3.4052	3.8819	3.4052	2.1558		2.4826	4.2999	4.9651	4.2999	2.4826
H8	2.1558	1.0832	2.1558	3.4052	3.8819	3.4052	2.4826		2.4826	4.2999	4.9651	4.2999
H9	3.4052	2.1558	1.0832	2.1558	3.4052	3.8819	4.2999	2.4826		2.4826	4.2999	4.9651
H10	3.8819	3.4052	2.1558	1.0832	2.1558	3.4052	4.9651	4.2999	2.4826		2.4826	4.2999
H11	3.4052	3.8819	3.4052	2.1558	1.0832	2.1558	4.2999	4.9651	4.2999	2.4826		2.4826
H12	2.1558	3.4052	3.8819	3.4052	2.1558	1.0832	2.4826	4.2999	4.9651	4.2999	2.4826

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: B2PLYP=FULL/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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All results from a given calculation for C6H6 (Benzene)

using model chemistry: B2PLYP=FULL/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Benzene)