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	hartrees
Energy at 0K	-193.714398
Energy at 298.15K	-193.720953
HF Energy	-192.753267
Nuclear repulsion energy	164.593117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3190	3190	0.00
2	A₁'	1569	1569	0.00
3	A₁'	1199	1199	0.00
4	A₁'	952	952	0.00
5	A₁"	942	942	0.00
6	A₂'	3277	3277	0.00
7	A₂'	977	977	0.00
8	A₂"	1148	1148	18.99
9	A₂"	655	655	136.55
10	E'	3279	3279	7.81
10	E'	3279	3279	7.81
11	E'	3186	3186	17.60
11	E'	3186	3186	17.60
12	E'	1518	1518	2.74
12	E'	1518	1518	2.74
13	E'	1264	1264	1.90
13	E'	1264	1264	1.90
14	E'	1131	1131	0.81
14	E'	1131	1131	0.81
15	E'	540	540	0.14
15	E'	540	540	0.14
16	E"	1189	1189	0.00
16	E"	1189	1189	0.00
17	E"	1102	1102	0.00
17	E"	1102	1102	0.00
18	E"	776	776	0.00
18	E"	775	775	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.292	0.000
C2	0.000	0.000	0.780
C3	1.119	-0.646	0.000
C4	-1.119	-0.646	0.000
C5	0.000	0.000	-0.780
H6	0.913	1.868	0.000
H7	-0.913	1.868	0.000
H8	1.161	-1.725	0.000
H9	2.074	-0.143	0.000
H10	-2.074	-0.143	0.000
H11	-1.161	-1.725	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5086	2.2370	2.2370	1.5086	1.0798	1.0798	3.2321	2.5223	2.5223	3.2321
C2	1.5086		1.5087	1.5087	1.5594	2.2207	2.2207	2.2207	2.2207	2.2207	2.2207
C3	2.2370	1.5087		2.2370	1.5087	2.5223	3.2321	1.0798	1.0798	3.2321	2.5223
C4	2.2370	1.5087	2.2370		1.5087	3.2321	2.5223	2.5223	3.2321	1.0798	1.0798
C5	1.5086	1.5594	1.5087	1.5087		2.2207	2.2207	2.2207	2.2207	2.2207	2.2207
H6	1.0798	2.2207	2.5223	3.2321	2.2207		1.8258	3.6014	2.3229	3.6014	4.1487
H7	1.0798	2.2207	3.2321	2.5223	2.2207	1.8258		4.1487	3.6014	2.3229	3.6014
H8	3.2321	2.2207	1.0798	2.5223	2.2207	3.6014	4.1487		1.8258	3.6014	2.3229
H9	2.5223	2.2207	1.0798	3.2321	2.2207	2.3229	3.6014	1.8258		4.1487	3.6014
H10	2.5223	2.2207	3.2321	1.0798	2.2207	3.6014	2.3229	3.6014	4.1487		1.8258
H11	3.2321	2.2207	2.5223	1.0798	2.2207	4.1487	3.6014	2.3229	3.6014	1.8258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.701	C1	C2	C4	95.701
C1	C2	C5	58.880	C1	C5	C2	58.880
C1	C5	C3	95.701	C1	C5	C4	95.701
C2	C1	C5	62.240	C2	C1	H6	117.205
C2	C1	H7	117.205	C2	C3	C5	62.240
C2	C3	H8	117.205	C2	C3	H9	117.205
C2	C4	C5	62.240	C2	C4	H10	117.205
C2	C4	H11	117.205	C3	C2	C4	95.701
C3	C2	C5	58.880	C3	C5	C4	95.701
C4	C2	C5	58.880	C5	C1	H6	117.205
C5	C1	H7	117.205	C5	C3	H8	117.205
C5	C3	H9	117.205	C5	C4	H10	117.205
C5	C4	H11	117.205	H6	C1	H7	115.443
H8	C3	H9	115.443	H10	C4	H11	115.443

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP3=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆ (Propellane)