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	hartrees
Energy at 0K	-230.907757
Energy at 298.15K	-230.914313
HF Energy	-230.380631
Nuclear repulsion energy	216.062034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3272	3131	0.00
2	A₁'	1258	1203	0.00
3	A₁'	1105	1057	0.00
4	A₁'	949	908	0.00
5	A₁"	998	955	0.00
6	A₁"	651	623	0.00
7	A₂'	1063	1017	0.00
8	A₂"	3255	3114	46.34
9	A₂"	1308	1251	0.09
10	A₂"	936	895	3.02
11	E'	3251	3110	20.58
11	E'	3251	3110	20.58
12	E'	1268	1213	13.63
12	E'	1268	1213	13.63
13	E'	965	924	5.96
13	E'	965	924	5.96
14	E'	820	785	13.74
14	E'	820	785	13.74
15	E'	819	783	36.81
15	E'	819	783	36.81
16	E"	3237	3098	0.00
16	E"	3237	3098	0.00
17	E"	1198	1146	0.00
17	E"	1198	1146	0.00
18	E"	1018	974	0.00
18	E"	1018	974	0.00
19	E"	725	694	0.00
19	E"	725	694	0.00
20	E"	685	655	0.00
20	E"	685	655	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.901	0.791
C2	-0.780	-0.450	0.791
C3	0.780	-0.450	0.791
C4	0.000	0.901	-0.791
C5	0.780	-0.450	-0.791
C6	-0.780	-0.450	-0.791
H7	0.000	1.707	1.517
H8	-1.478	-0.854	1.517
H9	1.478	-0.854	1.517
H10	0.000	1.707	-1.517
H11	1.478	-0.854	-1.517
H12	-1.478	-0.854	-1.517

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5598	1.5598	1.5827	2.2221	2.2221	1.0853	2.4062	2.4062	2.4456	3.2547	3.2547
C2	1.5598		1.5598	2.2221	2.2221	1.5827	2.4062	1.0853	2.4062	3.2547	3.2547	2.4456
C3	1.5598	1.5598		2.2221	1.5827	2.2221	2.4062	2.4062	1.0853	3.2547	2.4456	3.2547
C4	1.5827	2.2221	2.2221		1.5598	1.5598	2.4456	3.2547	3.2547	1.0853	2.4062	2.4062
C5	2.2221	2.2221	1.5827	1.5598		1.5598	3.2547	3.2547	2.4456	2.4062	1.0853	2.4062
C6	2.2221	1.5827	2.2221	1.5598	1.5598		3.2547	2.4456	3.2547	2.4062	2.4062	1.0853
H7	1.0853	2.4062	2.4062	2.4456	3.2547	3.2547		2.9568	2.9568	3.0349	4.2371	4.2371
H8	2.4062	1.0853	2.4062	3.2547	3.2547	2.4456	2.9568		2.9568	4.2371	4.2371	3.0349
H9	2.4062	2.4062	1.0853	3.2547	2.4456	3.2547	2.9568	2.9568		4.2371	3.0349	4.2371
H10	2.4456	3.2547	3.2547	1.0853	2.4062	2.4062	3.0349	4.2371	4.2371		2.9568	2.9568
H11	3.2547	3.2547	2.4456	2.4062	1.0853	2.4062	4.2371	4.2371	3.0349	2.9568		2.9568
H12	3.2547	2.4456	3.2547	2.4062	2.4062	1.0853	4.2371	3.0349	4.2371	2.9568	2.9568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	130.064	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	130.064
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	131.994	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	130.064
C2	C3	C5	90.000	C2	C3	H9	130.064
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	131.994	C3	C1	C4	90.000
C3	C1	H7	130.064	C3	C2	C6	90.000
C3	C2	H8	130.064	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	131.994
C4	C1	H7	131.994	C4	C5	C6	60.000
C4	C5	H11	130.064	C4	C6	H12	130.064
C5	C3	H9	131.994	C5	C4	C6	60.000
C5	C4	H10	130.064	C5	C6	H12	130.064
C6	C2	H8	131.994	C6	C4	C5	60.000
C6	C4	H10	130.064	C6	C5	H11	130.064

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Prismane)