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	hartrees
Energy at 0K	-193.424047
Energy at 298.15K	-193.430626
HF Energy	-192.699527
Nuclear repulsion energy	164.183327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3217	3006	0.00
2	A₁'	1595	1490	0.00
3	A₁'	1176	1098	0.00
4	A₁'	929	868	0.00
5	A₁"	945	883	0.00
6	A₂'	3311	3094	0.00
7	A₂'	994	929	0.00
8	A₂"	1169	1092	26.00
9	A₂"	694	648	88.15
10	E'	3314	3097	10.25
10	E'	3314	3097	10.25
11	E'	3214	3003	17.06
11	E'	3214	3003	17.06
12	E'	1546	1445	1.42
12	E'	1546	1445	1.42
13	E'	1258	1175	1.54
13	E'	1258	1175	1.54
14	E'	1140	1065	0.45
14	E'	1140	1065	0.45
15	E'	550	514	0.26
15	E'	550	514	0.26
16	E"	1188	1110	0.00
16	E"	1188	1110	0.00
17	E"	1112	1039	0.00
17	E"	1112	1039	0.00
18	E"	790	738	0.00
18	E"	790	738	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.286	0.000
C2	0.000	0.000	0.796
C3	1.114	-0.643	0.000
C4	-1.114	-0.643	0.000
C5	0.000	0.000	-0.796
H6	0.914	1.867	0.000
H7	-0.914	1.867	0.000
H8	1.160	-1.724	0.000
H9	2.073	-0.142	0.000
H10	-2.073	-0.142	0.000
H11	-1.160	-1.724	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5128	2.2280	2.2280	1.5128	1.0822	1.0822	3.2264	2.5177	2.5177	3.2264
C2	1.5128		1.5128	1.5128	1.5924	2.2254	2.2254	2.2254	2.2254	2.2254	2.2254
C3	2.2280	1.5128		2.2280	1.5128	2.5177	3.2264	1.0822	1.0822	3.2264	2.5177
C4	2.2280	1.5128	2.2280		1.5128	3.2264	2.5177	2.5177	3.2264	1.0822	1.0822
C5	1.5128	1.5924	1.5128	1.5128		2.2254	2.2254	2.2254	2.2254	2.2254	2.2254
H6	1.0822	2.2254	2.5177	3.2264	2.2254		1.8272	3.5994	2.3194	3.5994	4.1465
H7	1.0822	2.2254	3.2264	2.5177	2.2254	1.8272		4.1465	3.5994	2.3194	3.5994
H8	3.2264	2.2254	1.0822	2.5177	2.2254	3.5994	4.1465		1.8272	3.5994	2.3194
H9	2.5177	2.2254	1.0822	3.2264	2.2254	2.3194	3.5994	1.8272		4.1465	3.5994
H10	2.5177	2.2254	3.2264	1.0822	2.2254	3.5994	2.3194	3.5994	4.1465		1.8272
H11	3.2264	2.2254	2.5177	1.0822	2.2254	4.1465	3.5994	2.3194	3.5994	1.8272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.848	C1	C2	C4	94.848
C1	C2	C5	58.244	C1	C5	C2	58.244
C1	C5	C3	94.848	C1	C5	C4	94.848
C2	C1	C5	63.512	C2	C1	H6	117.120
C2	C1	H7	117.120	C2	C3	C5	63.512
C2	C3	H8	117.120	C2	C3	H9	117.120
C2	C4	C5	63.512	C2	C4	H10	117.120
C2	C4	H11	117.120	C3	C2	C4	94.848
C3	C2	C5	58.244	C3	C5	C4	94.848
C4	C2	C5	58.244	C5	C1	H6	117.120
C5	C1	H7	117.120	C5	C3	H8	117.120
C5	C3	H9	117.120	C5	C4	H10	117.120
C5	C4	H11	117.120	H6	C1	H7	115.162
H8	C3	H9	115.162	H10	C4	H11	115.162

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP2=FULL/6-31G**

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: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₅H₆ (Propellane)