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	hartrees
Energy at 0K	-231.384806
Energy at 298.15K	-231.391605
HF Energy	-230.514506
Nuclear repulsion energy	220.773400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3333	3333	0.00
2	A₁'	1363	1363	0.00
3	A₁'	1159	1159	0.00
4	A₁'	983	983	0.00
5	A₁"	1033	1033	0.00
6	A₁"	666	666	0.00
7	A₂'	1054	1054	0.00
8	A₂"	3322	3322	39.64
9	A₂"	1416	1416	0.00
10	A₂"	1008	1008	0.97
11	E'	3317	3317	20.88
11	E'	3317	3317	20.88
12	E'	1325	1325	8.33
12	E'	1325	1325	8.33
13	E'	997	997	0.06
13	E'	997	997	0.06
14	E'	885	885	0.07
14	E'	885	885	0.07
15	E'	857	857	45.70
15	E'	857	857	45.70
16	E"	3305	3305	0.00
16	E"	3305	3305	0.00
17	E"	1223	1223	0.00
17	E"	1223	1223	0.00
18	E"	1068	1068	0.00
18	E"	1068	1068	0.00
19	E"	810	810	0.00
19	E"	810	810	0.00
20	E"	715	715	0.00
20	E"	715	715	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.876	0.777
C2	-0.759	-0.438	0.777
C3	0.759	-0.438	0.777
C4	0.000	0.876	-0.777
C5	0.759	-0.438	-0.777
C6	-0.759	-0.438	-0.777
H7	0.000	1.668	1.506
H8	-1.444	-0.834	1.506
H9	1.444	-0.834	1.506
H10	0.000	1.668	-1.506
H11	1.444	-0.834	-1.506
H12	-1.444	-0.834	-1.506

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5180	1.5180	1.5536	2.1721	2.1721	1.0764	2.3545	2.3545	2.4164	3.1975	3.1975
C2	1.5180		1.5180	2.1721	2.1721	1.5536	2.3545	1.0764	2.3545	3.1975	3.1975	2.4164
C3	1.5180	1.5180		2.1721	1.5536	2.1721	2.3545	2.3545	1.0764	3.1975	2.4164	3.1975
C4	1.5536	2.1721	2.1721		1.5180	1.5180	2.4164	3.1975	3.1975	1.0764	2.3545	2.3545
C5	2.1721	2.1721	1.5536	1.5180		1.5180	3.1975	3.1975	2.4164	2.3545	1.0764	2.3545
C6	2.1721	1.5536	2.1721	1.5180	1.5180		3.1975	2.4164	3.1975	2.3545	2.3545	1.0764
H7	1.0764	2.3545	2.3545	2.4164	3.1975	3.1975		2.8888	2.8888	3.0127	4.1739	4.1739
H8	2.3545	1.0764	2.3545	3.1975	3.1975	2.4164	2.8888		2.8888	4.1739	4.1739	3.0127
H9	2.3545	2.3545	1.0764	3.1975	2.4164	3.1975	2.8888	2.8888		4.1739	3.0127	4.1739
H10	2.4164	3.1975	3.1975	1.0764	2.3545	2.3545	3.0127	4.1739	4.1739		2.8888	2.8888
H11	3.1975	3.1975	2.4164	2.3545	1.0764	2.3545	4.1739	4.1739	3.0127	2.8888		2.8888
H12	3.1975	2.4164	3.1975	2.3545	2.3545	1.0764	4.1739	3.0127	4.1739	2.8888	2.8888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.550	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.550
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.671	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.550
C2	C3	C5	90.000	C2	C3	H9	129.550
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.671	C3	C1	C4	90.000
C3	C1	H7	129.550	C3	C2	C6	90.000
C3	C2	H8	129.550	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.671
C4	C1	H7	132.671	C4	C5	C6	60.000
C4	C5	H11	129.550	C4	C6	H12	129.550
C5	C3	H9	132.671	C5	C4	C6	60.000
C5	C4	H10	129.550	C5	C6	H12	129.550
C6	C2	H8	132.671	C6	C4	C5	60.000
C6	C4	H10	129.550	C6	C5	H11	129.550

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP3=FULL/6-31G**

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: MP3=FULL/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)