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	hartrees
Energy at 0K	-231.362171
Energy at 298.15K	-231.368840
HF Energy	-230.518465
Nuclear repulsion energy	220.744661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3303	3102	0.00
2	A₁'	1334	1253	0.00
3	A₁'	1148	1078	0.00
4	A₁'	978	918	0.00
5	A₁"	999	938	0.00
6	A₁"	650	610	0.00
7	A₂'	1030	967	0.00
8	A₂"	3295	3094	35.92
9	A₂"	1375	1291	0.36
10	A₂"	999	938	3.02
11	E'	3288	3088	18.70
11	E'	3288	3088	18.70
12	E'	1297	1218	14.91
12	E'	1297	1218	14.91
13	E'	954	896	0.24
13	E'	954	896	0.24
14	E'	872	819	0.13
14	E'	872	819	0.13
15	E'	846	794	66.87
15	E'	846	794	66.87
16	E"	3276	3077	0.00
16	E"	3276	3077	0.00
17	E"	1207	1134	0.00
17	E"	1207	1134	0.00
18	E"	1025	963	0.00
18	E"	1025	963	0.00
19	E"	772	725	0.00
19	E"	772	725	0.00
20	E"	675	634	0.00
20	E"	675	634	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.877	0.775
C2	-0.760	-0.439	0.775
C3	0.760	-0.439	0.775
C4	0.000	0.877	-0.775
C5	0.760	-0.439	-0.775
C6	-0.760	-0.439	-0.775
H7	0.000	1.668	1.509
H8	-1.445	-0.834	1.509
H9	1.445	-0.834	1.509
H10	0.000	1.668	-1.509
H11	1.445	-0.834	-1.509
H12	-1.445	-0.834	-1.509

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5197	1.5197	1.5498	2.1706	2.1706	1.0791	2.3570	2.3570	2.4171	3.1990	3.1990
C2	1.5197		1.5197	2.1706	2.1706	1.5498	2.3570	1.0791	2.3570	3.1990	3.1990	2.4171
C3	1.5197	1.5197		2.1706	1.5498	2.1706	2.3570	2.3570	1.0791	3.1990	2.4171	3.1990
C4	1.5498	2.1706	2.1706		1.5197	1.5197	2.4171	3.1990	3.1990	1.0791	2.3570	2.3570
C5	2.1706	2.1706	1.5498	1.5197		1.5197	3.1990	3.1990	2.4171	2.3570	1.0791	2.3570
C6	2.1706	1.5498	2.1706	1.5197	1.5197		3.1990	2.4171	3.1990	2.3570	2.3570	1.0791
H7	1.0791	2.3570	2.3570	2.4171	3.1990	3.1990		2.8894	2.8894	3.0184	4.1784	4.1784
H8	2.3570	1.0791	2.3570	3.1990	3.1990	2.4171	2.8894		2.8894	4.1784	4.1784	3.0184
H9	2.3570	2.3570	1.0791	3.1990	2.4171	3.1990	2.8894	2.8894		4.1784	3.0184	4.1784
H10	2.4171	3.1990	3.1990	1.0791	2.3570	2.3570	3.0184	4.1784	4.1784		2.8894	2.8894
H11	3.1990	3.1990	2.4171	2.3570	1.0791	2.3570	4.1784	4.1784	3.0184	2.8894		2.8894
H12	3.1990	2.4171	3.1990	2.3570	2.3570	1.0791	4.1784	3.0184	4.1784	2.8894	2.8894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.391	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.391
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.880	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.391
C2	C3	C5	90.000	C2	C3	H9	129.391
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.880	C3	C1	C4	90.000
C3	C1	H7	129.391	C3	C2	C6	90.000
C3	C2	H8	129.391	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.880
C4	C1	H7	132.880	C4	C5	C6	60.000
C4	C5	H11	129.391	C4	C6	H12	129.391
C5	C3	H9	132.880	C5	C4	C6	60.000
C5	C4	H10	129.391	C5	C6	H12	129.391
C6	C2	H8	132.880	C6	C4	C5	60.000
C6	C4	H10	129.391	C6	C5	H11	129.391

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)