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	hartrees
Energy at 0K	-193.737640
Energy at 298.15K	-193.744101
HF Energy	-192.754823
Nuclear repulsion energy	163.985066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3154	3037
2	A₁'	1544	1486
3	A₁'	1145	1102
4	A₁'	919	885
5	A₁"	926	891
6	A₂'	3223	3103
7	A₂'	957	921
8	A₂"	1130	1088
9	A₂"	637	613
10	E'	3225	3106
10	E'	3225	3106
11	E'	3151	3035
11	E'	3151	3034
12	E'	1500	1444
12	E'	1499	1444
13	E'	1221	1175
13	E'	1220	1175
14	E'	1108	1067
14	E'	1108	1067
15	E'	527	507
15	E'	525	506
16	E"	1155	1112
16	E"	1155	1112
17	E"	1080	1040
17	E"	1080	1040
18	E"	747	719
18	E"	746	719

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.291	0.000
C2	0.000	0.000	0.795
C3	1.118	-0.645	0.000
C4	-1.118	-0.645	0.000
C5	0.000	0.000	-0.795
H6	0.914	1.865	0.000
H7	-0.914	1.865	0.000
H8	1.158	-1.725	0.000
H9	2.073	-0.141	0.000
H10	-2.073	-0.141	0.000
H11	-1.158	-1.725	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5161	2.2360	2.2360	1.5161	1.0798	1.0798	3.2302	2.5190	2.5190	3.2302
C2	1.5161		1.5161	1.5161	1.5898	2.2242	2.2242	2.2242	2.2242	2.2242	2.2242
C3	2.2360	1.5161		2.2360	1.5161	2.5190	3.2302	1.0798	1.0798	3.2302	2.5190
C4	2.2360	1.5161	2.2360		1.5161	3.2302	2.5190	2.5190	3.2302	1.0798	1.0798
C5	1.5161	1.5898	1.5161	1.5161		2.2242	2.2242	2.2242	2.2242	2.2242	2.2242
H6	1.0798	2.2242	2.5190	3.2302	2.2242		1.8287	3.5981	2.3164	3.5981	4.1451
H7	1.0798	2.2242	3.2302	2.5190	2.2242	1.8287		4.1451	3.5981	2.3164	3.5981
H8	3.2302	2.2242	1.0798	2.5190	2.2242	3.5981	4.1451		1.8287	3.5981	2.3164
H9	2.5190	2.2242	1.0798	3.2302	2.2242	2.3164	3.5981	1.8287		4.1451	3.5981
H10	2.5190	2.2242	3.2302	1.0798	2.2242	3.5981	2.3164	3.5981	4.1451		1.8287
H11	3.2302	2.2242	2.5190	1.0798	2.2242	4.1451	3.5981	2.3164	3.5981	1.8287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.026	C1	C2	C4	95.026
C1	C2	C5	58.376	C1	C5	C2	58.376
C1	C5	C3	95.026	C1	C5	C4	95.026
C2	C1	C5	63.247	C2	C1	H6	116.931
C2	C1	H7	116.931	C2	C3	C5	63.247
C2	C3	H8	116.931	C2	C3	H9	116.931
C2	C4	C5	63.247	C2	C4	H10	116.931
C2	C4	H11	116.931	C3	C2	C4	95.026
C3	C2	C5	58.376	C3	C5	C4	95.026
C4	C2	C5	58.376	C5	C1	H6	116.931
C5	C1	H7	116.931	C5	C3	H8	116.931
C5	C3	H9	116.931	C5	C4	H10	116.931
C5	C4	H11	116.931	H6	C1	H7	115.732
H8	C3	H9	115.732	H10	C4	H11	115.732

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP4=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 C5H6 (Propellane)

using model chemistry: MP4=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)