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	hartrees
Energy at 0K	-231.639726
Energy at 298.15K	-231.646365
HF Energy	-230.577039
Nuclear repulsion energy	221.444765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3277	3111	0.00
2	A₁'	1318	1252	0.00
3	A₁'	1142	1084	0.00
4	A₁'	968	919	0.00
5	A₁"	996	946	0.00
6	A₁"	639	607	0.00
7	A₂'	999	949	0.00
8	A₂"	3263	3098	26.87
9	A₂"	1353	1285	0.09
10	A₂"	989	939	3.12
11	E'	3262	3097	12.44
11	E'	3262	3097	12.44
12	E'	1271	1207	12.84
12	E'	1271	1207	12.84
13	E'	934	887	2.03
13	E'	934	887	2.03
14	E'	863	819	0.22
14	E'	863	819	0.22
15	E'	828	786	53.55
15	E'	828	786	53.55
16	E"	3243	3079	0.00
16	E"	3243	3079	0.00
17	E"	1185	1125	0.00
17	E"	1185	1125	0.00
18	E"	1014	963	0.00
18	E"	1014	963	0.00
19	E"	774	735	0.00
19	E"	774	735	0.00
20	E"	667	633	0.00
20	E"	667	633	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.875	0.773
C2	-0.758	-0.437	0.773
C3	0.758	-0.437	0.773
C4	0.000	0.875	-0.773
C5	0.758	-0.437	-0.773
C6	-0.758	-0.437	-0.773
H7	0.000	1.660	1.506
H8	-1.437	-0.830	1.506
H9	1.437	-0.830	1.506
H10	0.000	1.660	-1.506
H11	1.437	-0.830	-1.506
H12	-1.437	-0.830	-1.506

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5151	1.5151	1.5458	2.1645	2.1645	1.0738	2.3469	2.3469	2.4100	3.1880	3.1880
C2	1.5151		1.5151	2.1645	2.1645	1.5458	2.3469	1.0738	2.3469	3.1880	3.1880	2.4100
C3	1.5151	1.5151		2.1645	1.5458	2.1645	2.3469	2.3469	1.0738	3.1880	2.4100	3.1880
C4	1.5458	2.1645	2.1645		1.5151	1.5151	2.4100	3.1880	3.1880	1.0738	2.3469	2.3469
C5	2.1645	2.1645	1.5458	1.5151		1.5151	3.1880	3.1880	2.4100	2.3469	1.0738	2.3469
C6	2.1645	1.5458	2.1645	1.5151	1.5151		3.1880	2.4100	3.1880	2.3469	2.3469	1.0738
H7	1.0738	2.3469	2.3469	2.4100	3.1880	3.1880		2.8744	2.8744	3.0115	4.1631	4.1631
H8	2.3469	1.0738	2.3469	3.1880	3.1880	2.4100	2.8744		2.8744	4.1631	4.1631	3.0115
H9	2.3469	2.3469	1.0738	3.1880	2.4100	3.1880	2.8744	2.8744		4.1631	3.0115	4.1631
H10	2.4100	3.1880	3.1880	1.0738	2.3469	2.3469	3.0115	4.1631	4.1631		2.8744	2.8744
H11	3.1880	3.1880	2.4100	2.3469	1.0738	2.3469	4.1631	4.1631	3.0115	2.8744		2.8744
H12	3.1880	2.4100	3.1880	2.3469	2.3469	1.0738	4.1631	3.0115	4.1631	2.8744	2.8744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.270	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.270
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	133.039	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.270
C2	C3	C5	90.000	C2	C3	H9	129.270
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	133.039	C3	C1	C4	90.000
C3	C1	H7	129.270	C3	C2	C6	90.000
C3	C2	H8	129.270	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	133.039
C4	C1	H7	133.039	C4	C5	C6	60.000
C4	C5	H11	129.270	C4	C6	H12	129.270
C5	C3	H9	133.039	C5	C4	C6	60.000
C5	C4	H10	129.270	C5	C6	H12	129.270
C6	C2	H8	133.039	C6	C4	C5	60.000
C6	C4	H10	129.270	C6	C5	H11	129.270

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP2=FULL/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 (Prismane)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)