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	hartrees
Energy at 0K	-231.867951
Energy at 298.15K	-231.874644
HF Energy	-231.548826
Nuclear repulsion energy	220.461619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3252	3252	0.00
2	A₁'	1312	1312	0.00
3	A₁'	1131	1131	0.00
4	A₁'	961	961	0.00
5	A₁"	1021	1021	0.00
6	A₁"	652	652	0.00
7	A₂'	1011	1011	0.00
8	A₂"	3244	3244	40.76
9	A₂"	1362	1362	0.00
10	A₂"	987	987	1.93
11	E'	3238	3238	22.52
11	E'	3238	3238	22.52
12	E'	1278	1278	7.84
12	E'	1278	1278	7.84
13	E'	950	950	0.15
13	E'	950	950	0.15
14	E'	860	860	0.18
14	E'	860	860	0.18
15	E'	834	834	42.58
15	E'	834	834	42.58
16	E"	3226	3226	0.00
16	E"	3226	3226	0.00
17	E"	1187	1187	0.00
17	E"	1187	1187	0.00
18	E"	1032	1032	0.00
18	E"	1032	1032	0.00
19	E"	791	791	0.00
19	E"	791	791	0.00
20	E"	708	708	0.00
20	E"	708	708	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.878	0.777
C2	-0.760	-0.439	0.777
C3	0.760	-0.439	0.777
C4	0.000	0.878	-0.777
C5	0.760	-0.439	-0.777
C6	-0.760	-0.439	-0.777
H7	0.000	1.671	1.510
H8	-1.447	-0.835	1.510
H9	1.447	-0.835	1.510
H10	0.000	1.671	-1.510
H11	1.447	-0.835	-1.510
H12	-1.447	-0.835	-1.510

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5203	1.5203	1.5546	2.1744	2.1744	1.0795	2.3590	2.3590	2.4206	3.2029	3.2029
C2	1.5203		1.5203	2.1744	2.1744	1.5546	2.3590	1.0795	2.3590	3.2029	3.2029	2.4206
C3	1.5203	1.5203		2.1744	1.5546	2.1744	2.3590	2.3590	1.0795	3.2029	2.4206	3.2029
C4	1.5546	2.1744	2.1744		1.5203	1.5203	2.4206	3.2029	3.2029	1.0795	2.3590	2.3590
C5	2.1744	2.1744	1.5546	1.5203		1.5203	3.2029	3.2029	2.4206	2.3590	1.0795	2.3590
C6	2.1744	1.5546	2.1744	1.5203	1.5203		3.2029	2.4206	3.2029	2.3590	2.3590	1.0795
H7	1.0795	2.3590	2.3590	2.4206	3.2029	3.2029		2.8940	2.8940	3.0192	4.1822	4.1822
H8	2.3590	1.0795	2.3590	3.2029	3.2029	2.4206	2.8940		2.8940	4.1822	4.1822	3.0192
H9	2.3590	2.3590	1.0795	3.2029	2.4206	3.2029	2.8940	2.8940		4.1822	3.0192	4.1822
H10	2.4206	3.2029	3.2029	1.0795	2.3590	2.3590	3.0192	4.1822	4.1822		2.8940	2.8940
H11	3.2029	3.2029	2.4206	2.3590	1.0795	2.3590	4.1822	4.1822	3.0192	2.8940		2.8940
H12	3.2029	2.4206	3.2029	2.3590	2.3590	1.0795	4.1822	3.0192	4.1822	2.8940	2.8940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.516	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.516
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.716	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.516
C2	C3	C5	90.000	C2	C3	H9	129.516
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.716	C3	C1	C4	90.000
C3	C1	H7	129.516	C3	C2	C6	90.000
C3	C2	H8	129.516	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.716
C4	C1	H7	132.716	C4	C5	C6	60.000
C4	C5	H11	129.516	C4	C6	H12	129.516
C5	C3	H9	132.716	C5	C4	C6	60.000
C5	C4	H10	129.516	C5	C6	H12	129.516
C6	C2	H8	132.716	C6	C4	C5	60.000
C6	C4	H10	129.516	C6	C5	H11	129.516

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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 (Prismane)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (Prismane)