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	hartrees
Energy at 0K	-231.357423
Energy at 298.15K	-231.363910
HF Energy	-230.526098
Nuclear repulsion energy	218.433752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3254	3254	0.01
2	A₁'	1294	1294	0.00
3	A₁'	1119	1119	0.00
4	A₁'	947	947	0.00
5	A₁"	949	949	0.00
6	A₁"	605	605	0.00
7	A₂'	965	965	0.00
8	A₂"	3246	3246	34.54
9	A₂"	1322	1322	1.14
10	A₂"	961	961	3.11
11	E'	3240	3240	16.73
11	E'	3240	3240	16.71
12	E'	1247	1247	11.54
12	E'	1246	1246	11.49
13	E'	908	908	2.60
13	E'	907	907	2.67
14	E'	840	840	0.49
14	E'	840	840	0.39
15	E'	805	805	52.55
15	E'	804	804	52.75
16	E"	3227	3227	0.00
16	E"	3226	3226	0.00
17	E"	1155	1155	0.00
17	E"	1144	1144	0.00
18	E"	985	985	0.00
18	E"	984	984	0.00
19	E"	740	740	0.00
19	E"	739	739	0.00
20	E"	643	643	0.00
20	E"	641	641	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.887	0.782
C2	-0.769	-0.444	0.782
C3	0.769	-0.444	0.782
C4	0.000	0.887	-0.782
C5	0.769	-0.444	-0.782
C6	-0.769	-0.444	-0.782
H7	0.000	1.684	1.526
H8	-1.459	-0.842	1.526
H9	1.459	-0.842	1.526
H10	0.000	1.684	-1.526
H11	1.459	-0.842	-1.526
H12	-1.459	-0.842	-1.526

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5370	1.5370	1.5645	2.1932	2.1932	1.0901	2.3817	2.3817	2.4419	3.2322	3.2322
C2	1.5370		1.5370	2.1932	2.1932	1.5645	2.3817	1.0901	2.3817	3.2322	3.2322	2.4419
C3	1.5370	1.5370		2.1932	1.5645	2.1932	2.3817	2.3817	1.0901	3.2322	2.4419	3.2322
C4	1.5645	2.1932	2.1932		1.5370	1.5370	2.4419	3.2322	3.2322	1.0901	2.3817	2.3817
C5	2.1932	2.1932	1.5645	1.5370		1.5370	3.2322	3.2322	2.4419	2.3817	1.0901	2.3817
C6	2.1932	1.5645	2.1932	1.5370	1.5370		3.2322	2.4419	3.2322	2.3817	2.3817	1.0901
H7	1.0901	2.3817	2.3817	2.4419	3.2322	3.2322		2.9175	2.9175	3.0519	4.2220	4.2220
H8	2.3817	1.0901	2.3817	3.2322	3.2322	2.4419	2.9175		2.9175	4.2220	4.2220	3.0519
H9	2.3817	2.3817	1.0901	3.2322	2.4419	3.2322	2.9175	2.9175		4.2220	3.0519	4.2220
H10	2.4419	3.2322	3.2322	1.0901	2.3817	2.3817	3.0519	4.2220	4.2220		2.9175	2.9175
H11	3.2322	3.2322	2.4419	2.3817	1.0901	2.3817	4.2220	4.2220	3.0519	2.9175		2.9175
H12	3.2322	2.4419	3.2322	2.3817	2.3817	1.0901	4.2220	3.0519	4.2220	2.9175	2.9175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.286	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.286
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	133.018	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.286
C2	C3	C5	90.000	C2	C3	H9	129.286
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	133.018	C3	C1	C4	90.000
C3	C1	H7	129.286	C3	C2	C6	90.000
C3	C2	H8	129.286	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	133.018
C4	C1	H7	133.018	C4	C5	C6	60.000
C4	C5	H11	129.286	C4	C6	H12	129.286
C5	C3	H9	133.018	C5	C4	C6	60.000
C5	C4	H10	129.286	C5	C6	H12	129.286
C6	C2	H8	133.018	C6	C4	C5	60.000
C6	C4	H10	129.286	C6	C5	H11	129.286

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP2/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)