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	hartrees
Energy at 0K	-193.601141
Energy at 298.15K	-193.607654
HF Energy	-192.752600
Nuclear repulsion energy	164.072656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3157	2977	0.00
2	A₁'	1561	1472	0.00
3	A₁'	1178	1111	0.00
4	A₁'	939	886	0.00
5	A₁"	936	883	0.00
6	A₂'	3241	3057	0.00
7	A₂'	972	916	0.00
8	A₂"	1142	1077	19.92
9	A₂"	641	605	133.12
10	E'	3245	3060	9.08
10	E'	3245	3060	9.08
11	E'	3152	2973	19.68
11	E'	3152	2973	19.68
12	E'	1512	1426	2.22
12	E'	1512	1426	2.22
13	E'	1250	1179	2.06
13	E'	1250	1179	2.06
14	E'	1123	1059	0.88
14	E'	1123	1059	0.88
15	E'	536	506	0.15
15	E'	536	506	0.15
16	E"	1176	1109	0.00
16	E"	1176	1109	0.00
17	E"	1096	1033	0.00
17	E"	1096	1033	0.00
18	E"	757	714	0.00
18	E"	757	714	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.293	0.000
C2	0.000	0.000	0.787
C3	1.120	-0.646	0.000
C4	-1.120	-0.646	0.000
C5	0.000	0.000	-0.787
H6	0.915	1.872	0.000
H7	-0.915	1.872	0.000
H8	1.163	-1.729	0.000
H9	2.079	-0.143	0.000
H10	-2.079	-0.143	0.000
H11	-1.163	-1.729	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5136	2.2394	2.2394	1.5136	1.0830	1.0830	3.2377	2.5264	2.5264	3.2377
C2	1.5136		1.5136	1.5136	1.5741	2.2272	2.2272	2.2272	2.2272	2.2272	2.2272
C3	2.2394	1.5136		2.2394	1.5136	2.5264	3.2377	1.0830	1.0830	3.2377	2.5264
C4	2.2394	1.5136	2.2394		1.5136	3.2377	2.5264	2.5264	3.2377	1.0830	1.0830
C5	1.5136	1.5741	1.5136	1.5136		2.2272	2.2272	2.2272	2.2272	2.2272	2.2272
H6	1.0830	2.2272	2.5264	3.2377	2.2272		1.8308	3.6087	2.3264	3.6087	4.1572
H7	1.0830	2.2272	3.2377	2.5264	2.2272	1.8308		4.1572	3.6087	2.3264	3.6087
H8	3.2377	2.2272	1.0830	2.5264	2.2272	3.6087	4.1572		1.8308	3.6087	2.3264
H9	2.5264	2.2272	1.0830	3.2377	2.2272	2.3264	3.6087	1.8308		4.1572	3.6087
H10	2.5264	2.2272	3.2377	1.0830	2.2272	3.6087	2.3264	3.6087	4.1572		1.8308
H11	3.2377	2.2272	2.5264	1.0830	2.2272	4.1572	3.6087	2.3264	3.6087	1.8308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.420	C1	C2	C4	95.420
C1	C2	C5	58.670	C1	C5	C2	58.670
C1	C5	C3	95.420	C1	C5	C4	95.420
C2	C1	C5	62.660	C2	C1	H6	117.159
C2	C1	H7	117.159	C2	C3	C5	62.660
C2	C3	H8	117.159	C2	C3	H9	117.159
C2	C4	C5	62.660	C2	C4	H10	117.159
C2	C4	H11	117.159	C3	C2	C4	95.420
C3	C2	C5	58.670	C3	C5	C4	95.420
C4	C2	C5	58.670	C5	C1	H6	117.159
C5	C1	H7	117.159	C5	C3	H8	117.159
C5	C3	H9	117.159	C5	C4	H10	117.159
C5	C4	H11	117.159	H6	C1	H7	115.396
H8	C3	H9	115.396	H10	C4	H11	115.396

All results from a given calculation for C₅H₆ (Propellane)

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

States and conformations

All results from a given calculation for C₅H₆ (Propellane)