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	hartrees
Energy at 0K	-231.746626
Energy at 298.15K	-231.752883
HF Energy	-230.781460
Nuclear repulsion energy	203.604246

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	3230	3230	0.00	417.85	0.08	0.16
2	A_1g	1011	1011	0.00	89.96	0.03	0.06
3	A_2g	1359	1359	0.00	0.00	0.71	0.83
4	A_2u	686	686	109.89	0.00	0.69	0.82
5	B_1u	3193	3193	0.00	0.00	0.75	0.86
6	B_1u	1019	1019	0.00	0.00	0.59	0.74
7	B_2g	989	989	0.00	0.00	0.75	0.86
8	B_2g	684	684	0.00	0.00	0.75	0.86
9	B_2u	1458	1458	0.00	0.00	0.75	0.86
10	B_2u	1162	1162	0.00	0.00	0.73	0.84
11	E_1g	852	852	0.00	0.96	0.75	0.86
11	E_1g	852	852	0.00	0.96	0.75	0.86
12	E_1u	3220	3220	23.53	0.00	0.11	0.19
12	E_1u	3220	3220	23.53	0.00	0.11	0.19
13	E_1u	1502	1502	6.01	0.00	0.75	0.86
13	E_1u	1502	1502	6.01	0.00	0.75	0.86
14	E_1u	1058	1058	4.90	0.00	0.73	0.84
14	E_1u	1058	1058	4.90	0.00	0.53	0.70
15	E_2g	3204	3204	0.00	121.30	0.75	0.86
15	E_2g	3204	3204	0.00	121.30	0.75	0.86
16	E_2g	1629	1629	0.00	11.93	0.75	0.86
16	E_2g	1629	1629	0.00	11.93	0.75	0.86
17	E_2g	1191	1191	0.00	5.65	0.75	0.86
17	E_2g	1191	1191	0.00	5.65	0.75	0.86
18	E_2g	605	605	0.00	2.46	0.75	0.86
18	E_2g	605	605	0.00	2.46	0.75	0.86
19	E_2u	977	977	0.00	0.00	0.62	0.76
19	E_2u	977	977	0.00	0.00	0.50	0.67
20	E_2u	404	404	0.00	0.00	0.68	0.81
20	E_2u	404	404	0.00	0.00	0.73	0.84

Atom	x (Å)	y (Å)
C1	0.000	1.394
C2	1.208	0.697
C3	1.208	-0.697
C4	0.000	-1.394
C5	-1.208	-0.697
C6	-1.208	0.697
H7	0.000	2.477
H8	2.145	1.238
H9	2.145	-1.238
H10	0.000	-2.477
H11	-2.145	-1.238
H12	-2.145	1.238

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3943	2.4150	2.7886	2.4150	1.3943	1.0823	2.1505	3.3957	3.8709	3.3957	2.1505
C2	1.3943		1.3943	2.4150	2.7886	2.4150	2.1505	1.0823	2.1505	3.3957	3.8709	3.3957
C3	2.4150	1.3943		1.3943	2.4150	2.7886	3.3957	2.1505	1.0823	2.1505	3.3957	3.8709
C4	2.7886	2.4150	1.3943		1.3943	2.4150	3.8709	3.3957	2.1505	1.0823	2.1505	3.3957
C5	2.4150	2.7886	2.4150	1.3943		1.3943	3.3957	3.8709	3.3957	2.1505	1.0823	2.1505
C6	1.3943	2.4150	2.7886	2.4150	1.3943		2.1505	3.3957	3.8709	3.3957	2.1505	1.0823
H7	1.0823	2.1505	3.3957	3.8709	3.3957	2.1505		2.4766	4.2897	4.9533	4.2897	2.4766
H8	2.1505	1.0823	2.1505	3.3957	3.8709	3.3957	2.4766		2.4766	4.2897	4.9533	4.2897
H9	3.3957	2.1505	1.0823	2.1505	3.3957	3.8709	4.2897	2.4766		2.4766	4.2897	4.9533
H10	3.8709	3.3957	2.1505	1.0823	2.1505	3.3957	4.9533	4.2897	2.4766		2.4766	4.2897
H11	3.3957	3.8709	3.3957	2.1505	1.0823	2.1505	4.2897	4.9533	4.2897	2.4766		2.4766
H12	2.1505	3.3957	3.8709	3.3957	2.1505	1.0823	2.4766	4.2897	4.9533	4.2897	2.4766

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/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)