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	hartrees
Energy at 0K	-231.394777
Energy at 298.15K	-231.401366
HF Energy	-230.551316
Nuclear repulsion energy	219.840797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3253	3091	0.00
2	A₁'	1314	1249	0.00
3	A₁'	1134	1078	0.00
4	A₁'	958	910	0.00
5	A₁"	969	921	0.00
6	A₁"	640	608	0.00
7	A₂'	997	947	0.00
8	A₂"	3246	3085	38.58
9	A₂"	1348	1281	0.01
10	A₂"	974	926	1.88
11	E'	3240	3078	18.22
11	E'	3240	3078	18.22
12	E'	1266	1203	12.54
12	E'	1266	1203	12.54
13	E'	933	886	0.73
13	E'	933	886	0.73
14	E'	857	814	1.17
14	E'	857	814	1.17
15	E'	828	787	53.09
15	E'	828	787	53.09
16	E"	3227	3066	0.00
16	E"	3227	3066	0.00
17	E"	1167	1109	0.00
17	E"	1167	1109	0.00
18	E"	1002	952	0.00
18	E"	1002	952	0.00
19	E"	766	728	0.00
19	E"	766	728	0.00
20	E"	654	621	0.00
20	E"	654	621	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.881	0.778
C2	-0.763	-0.441	0.778
C3	0.763	-0.441	0.778
C4	0.000	0.881	-0.778
C5	0.763	-0.441	-0.778
C6	-0.763	-0.441	-0.778
H7	0.000	1.672	1.519
H8	-1.448	-0.836	1.519
H9	1.448	-0.836	1.519
H10	0.000	1.672	-1.519
H11	1.448	-0.836	-1.519
H12	-1.448	-0.836	-1.519

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5260	1.5260	1.5561	2.1795	2.1795	1.0836	2.3652	2.3652	2.4291	3.2125	3.2125
C2	1.5260		1.5260	2.1795	2.1795	1.5561	2.3652	1.0836	2.3652	3.2125	3.2125	2.4291
C3	1.5260	1.5260		2.1795	1.5561	2.1795	2.3652	2.3652	1.0836	3.2125	2.4291	3.2125
C4	1.5561	2.1795	2.1795		1.5260	1.5260	2.4291	3.2125	3.2125	1.0836	2.3652	2.3652
C5	2.1795	2.1795	1.5561	1.5260		1.5260	3.2125	3.2125	2.4291	2.3652	1.0836	2.3652
C6	2.1795	1.5561	2.1795	1.5260	1.5260		3.2125	2.4291	3.2125	2.3652	2.3652	1.0836
H7	1.0836	2.3652	2.3652	2.4291	3.2125	3.2125		2.8962	2.8962	3.0372	4.1968	4.1968
H8	2.3652	1.0836	2.3652	3.2125	3.2125	2.4291	2.8962		2.8962	4.1968	4.1968	3.0372
H9	2.3652	2.3652	1.0836	3.2125	2.4291	3.2125	2.8962	2.8962		4.1968	3.0372	4.1968
H10	2.4291	3.2125	3.2125	1.0836	2.3652	2.3652	3.0372	4.1968	4.1968		2.8962	2.8962
H11	3.2125	3.2125	2.4291	2.3652	1.0836	2.3652	4.1968	4.1968	3.0372	2.8962		2.8962
H12	3.2125	2.4291	3.2125	2.3652	2.3652	1.0836	4.1968	3.0372	4.1968	2.8962	2.8962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.215	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.215
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	133.111	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.215
C2	C3	C5	90.000	C2	C3	H9	129.215
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	133.111	C3	C1	C4	90.000
C3	C1	H7	129.215	C3	C2	C6	90.000
C3	C2	H8	129.215	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	133.111
C4	C1	H7	133.111	C4	C5	C6	60.000
C4	C5	H11	129.215	C4	C6	H12	129.215
C5	C3	H9	133.111	C5	C4	C6	60.000
C5	C4	H10	129.215	C5	C6	H12	129.215
C6	C2	H8	133.111	C6	C4	C5	60.000
C6	C4	H10	129.215	C6	C5	H11	129.215

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)