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	hartrees
Energy at 0K	-193.579326
Energy at 298.15K	-193.585873
HF Energy	-192.747162
Nuclear repulsion energy	164.149241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3198	2986	0.00
2	A₁'	1584	1479	0.00
3	A₁'	1183	1104	0.00
4	A₁'	936	874	0.00
5	A₁"	950	887	0.00
6	A₂'	3282	3065	0.00
7	A₂'	992	927	0.00
8	A₂"	1156	1079	21.06
9	A₂"	638	595	133.53
10	E'	3286	3068	10.94
10	E'	3286	3068	10.94
11	E'	3193	2981	20.66
11	E'	3193	2981	20.66
12	E'	1536	1435	1.54
12	E'	1536	1435	1.54
13	E'	1261	1177	1.22
13	E'	1261	1177	1.22
14	E'	1132	1057	0.88
14	E'	1132	1057	0.88
15	E'	546	510	0.20
15	E'	546	510	0.20
16	E"	1188	1109	0.00
16	E"	1188	1109	0.00
17	E"	1109	1036	0.00
17	E"	1109	1036	0.00
18	E"	760	710	0.00
18	E"	760	710	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.293	0.000
C2	0.000	0.000	0.786
C3	1.120	-0.647	0.000
C4	-1.120	-0.647	0.000
C5	0.000	0.000	-0.786
H6	0.914	1.871	0.000
H7	-0.914	1.871	0.000
H8	1.163	-1.727	0.000
H9	2.077	-0.144	0.000
H10	-2.077	-0.144	0.000
H11	-1.163	-1.727	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5134	2.2400	2.2400	1.5134	1.0809	1.0809	3.2362	2.5258	2.5258	3.2362
C2	1.5134		1.5134	1.5134	1.5719	2.2254	2.2254	2.2254	2.2254	2.2254	2.2254
C3	2.2400	1.5134		2.2400	1.5134	2.5258	3.2362	1.0809	1.0809	3.2362	2.5258
C4	2.2400	1.5134	2.2400		1.5134	3.2362	2.5258	2.5258	3.2362	1.0809	1.0809
C5	1.5134	1.5719	1.5134	1.5134		2.2254	2.2254	2.2254	2.2254	2.2254	2.2254
H6	1.0809	2.2254	2.5258	3.2362	2.2254		1.8276	3.6061	2.3264	3.6061	4.1539
H7	1.0809	2.2254	3.2362	2.5258	2.2254	1.8276		4.1539	3.6061	2.3264	3.6061
H8	3.2362	2.2254	1.0809	2.5258	2.2254	3.6061	4.1539		1.8276	3.6061	2.3264
H9	2.5258	2.2254	1.0809	3.2362	2.2254	2.3264	3.6061	1.8276		4.1539	3.6061
H10	2.5258	2.2254	3.2362	1.0809	2.2254	3.6061	2.3264	3.6061	4.1539		1.8276
H11	3.2362	2.2254	2.5258	1.0809	2.2254	4.1539	3.6061	2.3264	3.6061	1.8276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.475	C1	C2	C4	95.475
C1	C2	C5	58.711	C1	C5	C2	58.711
C1	C5	C3	95.475	C1	C5	C4	95.475
C2	C1	C5	62.578	C2	C1	H6	117.162
C2	C1	H7	117.162	C2	C3	C5	62.578
C2	C3	H8	117.162	C2	C3	H9	117.162
C2	C4	C5	62.578	C2	C4	H10	117.162
C2	C4	H11	117.162	C3	C2	C4	95.475
C3	C2	C5	58.711	C3	C5	C4	95.475
C4	C2	C5	58.711	C5	C1	H6	117.162
C5	C1	H7	117.162	C5	C3	H8	117.162
C5	C3	H9	117.162	C5	C4	H10	117.162
C5	C4	H11	117.162	H6	C1	H7	115.419
H8	C3	H9	115.419	H10	C4	H11	115.419

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP3=FULL/TZVP

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: MP3=FULL/TZVP

States and conformations

All results from a given calculation for C₅H₆ (Propellane)