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	hartrees
Energy at 0K	-229.937670
Energy at 298.15K	-229.943977
HF Energy	-229.415511
Nuclear repulsion energy	201.928606

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	3223	3077	0.00	302.47	0.10	0.19
2	A_1g	993	947	0.00	49.06	0.12	0.21
3	A_2g	1435	1370	0.00	0.00	0.00	0.00
4	A_2u	684	653	122.50	0.00	0.00	0.00
5	B_1u	3183	3038	0.00	0.00	0.75	0.86
6	B_1u	1068	1019	0.00	0.00	0.00	0.00
7	B_2g	933	891	0.00	0.00	0.75	0.86
8	B_2g	678	647	0.00	0.00	0.00	0.00
9	B_2u	1319	1259	0.00	0.00	0.00	0.00
10	B_2u	1237	1181	0.00	0.00	0.00	0.00
11	E_1g	852	813	0.00	7.32	0.75	0.86
11	E_1g	852	813	0.00	7.32	0.75	0.86
12	E_1u	3210	3064	30.93	0.00	0.00	0.00
12	E_1u	3210	3064	30.93	0.00	0.00	0.00
13	E_1u	1533	1463	11.39	0.00	0.00	0.00
13	E_1u	1533	1463	11.39	0.00	0.00	0.00
14	E_1u	1056	1008	3.04	0.00	0.00	0.00
14	E_1u	1056	1008	3.04	0.00	0.00	0.00
15	E_2g	3192	3047	0.00	113.20	0.75	0.86
15	E_2g	3192	3047	0.00	113.20	0.75	0.86
16	E_2g	1599	1526	0.00	12.25	0.75	0.86
16	E_2g	1599	1526	0.00	12.25	0.75	0.86
17	E_2g	1247	1190	0.00	7.58	0.75	0.86
17	E_2g	1247	1190	0.00	7.58	0.75	0.86
18	E_2g	646	617	0.00	3.38	0.75	0.86
18	E_2g	646	617	0.00	3.38	0.75	0.86
19	E_2u	931	889	0.00	0.00	0.00	0.00
19	E_2u	931	889	0.00	0.00	0.00	0.00
20	E_2u	412	393	0.00	0.00	0.00	0.00
20	E_2u	412	393	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.407
C2	1.218	0.703
C3	1.218	-0.703
C4	0.000	-1.407
C5	-1.218	-0.703
C6	-1.218	0.703
H7	0.000	2.494
H8	2.160	1.247
H9	2.160	-1.247
H10	0.000	-2.494
H11	-2.160	-1.247
H12	-2.160	1.247

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4069	2.4368	2.8138	2.4368	1.4069	1.0869	2.1656	3.4216	3.9007	3.4216	2.1656
C2	1.4069		1.4069	2.4368	2.8138	2.4368	2.1656	1.0869	2.1656	3.4216	3.9007	3.4216
C3	2.4368	1.4069		1.4069	2.4368	2.8138	3.4216	2.1656	1.0869	2.1656	3.4216	3.9007
C4	2.8138	2.4368	1.4069		1.4069	2.4368	3.9007	3.4216	2.1656	1.0869	2.1656	3.4216
C5	2.4368	2.8138	2.4368	1.4069		1.4069	3.4216	3.9007	3.4216	2.1656	1.0869	2.1656
C6	1.4069	2.4368	2.8138	2.4368	1.4069		2.1656	3.4216	3.9007	3.4216	2.1656	1.0869
H7	1.0869	2.1656	3.4216	3.9007	3.4216	2.1656		2.4938	4.3194	4.9877	4.3194	2.4938
H8	2.1656	1.0869	2.1656	3.4216	3.9007	3.4216	2.4938		2.4938	4.3194	4.9877	4.3194
H9	3.4216	2.1656	1.0869	2.1656	3.4216	3.9007	4.3194	2.4938		2.4938	4.3194	4.9877
H10	3.9007	3.4216	2.1656	1.0869	2.1656	3.4216	4.9877	4.3194	2.4938		2.4938	4.3194
H11	3.4216	3.9007	3.4216	2.1656	1.0869	2.1656	4.3194	4.9877	4.3194	2.4938		2.4938
H12	2.1656	3.4216	3.9007	3.4216	2.1656	1.0869	2.4938	4.3194	4.9877	4.3194	2.4938

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: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Benzene)