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	hartrees
Energy at 0K	-231.521488
Energy at 298.15K	-231.527734
HF Energy	-230.720181
Nuclear repulsion energy	202.006934

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	3253	3091	0.00	392.74	0.11	0.19
2	A_1g	1019	969	0.00	55.93	0.09	0.17
3	A_2g	1359	1291	0.00	0.00	0.75	0.85
4	A_2u	688	654	91.00	0.00	0.00	0.00
5	B_1u	3215	3056	0.00	0.00	0.73	0.85
6	B_1u	1007	957	0.00	0.00	0.58	0.74
7	B_2g	966	918	0.00	0.00	0.75	0.86
8	B_2g	638	606	0.00	0.00	0.75	0.86
9	B_2u	1477	1403	0.00	0.00	0.75	0.86
10	B_2u	1164	1107	0.00	0.00	0.75	0.86
11	E_1g	862	819	0.00	3.48	0.75	0.86
11	E_1g	862	819	0.00	3.48	0.75	0.86
12	E_1u	3243	3082	29.22	0.00	0.75	0.86
12	E_1u	3243	3082	29.22	0.00	0.53	0.69
13	E_1u	1507	1432	7.66	0.00	0.00	0.00
13	E_1u	1507	1432	7.66	0.00	0.00	0.00
14	E_1u	1063	1010	4.48	0.00	0.00	0.00
14	E_1u	1063	1010	4.48	0.00	0.00	0.00
15	E_2g	3226	3066	0.00	135.69	0.75	0.86
15	E_2g	3226	3066	0.00	135.69	0.75	0.86
16	E_2g	1653	1571	0.00	8.52	0.75	0.86
16	E_2g	1653	1571	0.00	8.52	0.75	0.86
17	E_2g	1192	1133	0.00	8.51	0.75	0.86
17	E_2g	1192	1133	0.00	8.51	0.75	0.86
18	E_2g	606	576	0.00	3.68	0.75	0.86
18	E_2g	606	576	0.00	3.68	0.75	0.86
19	E_2u	958	910	0.00	0.00	0.00	0.00
19	E_2u	958	910	0.00	0.00	0.75	0.86
20	E_2u	402	382	0.00	0.00	0.00	0.00
20	E_2u	402	382	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.405
C2	1.216	0.702
C3	1.216	-0.702
C4	0.000	-1.405
C5	-1.216	-0.702
C6	-1.216	0.702
H7	0.000	2.499
H8	2.164	1.249
H9	2.164	-1.249
H10	0.000	-2.499
H11	-2.164	-1.249
H12	-2.164	1.249

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4046	2.4328	2.8092	2.4328	1.4046	1.0942	2.1696	3.4244	3.9034	3.4244	2.1696
C2	1.4046		1.4046	2.4328	2.8092	2.4328	2.1696	1.0942	2.1696	3.4244	3.9034	3.4244
C3	2.4328	1.4046		1.4046	2.4328	2.8092	3.4244	2.1696	1.0942	2.1696	3.4244	3.9034
C4	2.8092	2.4328	1.4046		1.4046	2.4328	3.9034	3.4244	2.1696	1.0942	2.1696	3.4244
C5	2.4328	2.8092	2.4328	1.4046		1.4046	3.4244	3.9034	3.4244	2.1696	1.0942	2.1696
C6	1.4046	2.4328	2.8092	2.4328	1.4046		2.1696	3.4244	3.9034	3.4244	2.1696	1.0942
H7	1.0942	2.1696	3.4244	3.9034	3.4244	2.1696		2.4988	4.3280	4.9976	4.3280	2.4988
H8	2.1696	1.0942	2.1696	3.4244	3.9034	3.4244	2.4988		2.4988	4.3280	4.9976	4.3280
H9	3.4244	2.1696	1.0942	2.1696	3.4244	3.9034	4.3280	2.4988		2.4988	4.3280	4.9976
H10	3.9034	3.4244	2.1696	1.0942	2.1696	3.4244	4.9976	4.3280	2.4988		2.4988	4.3280
H11	3.4244	3.9034	3.4244	2.1696	1.0942	2.1696	4.3280	4.9976	4.3280	2.4988		2.4988
H12	2.1696	3.4244	3.9034	3.4244	2.1696	1.0942	2.4988	4.3280	4.9976	4.3280	2.4988

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=FULL/cc-pVDZ

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=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)