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	hartrees
Energy at 0K	-193.665943
Energy at 298.15K	-193.672467
HF Energy	-192.755267
Nuclear repulsion energy	164.562607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3185	3024	0.00
2	A₁'	1552	1473	0.00
3	A₁'	1165	1106	0.00
4	A₁'	931	883	0.00
5	A₁"	931	883	0.00
6	A₂'	3263	3098	0.00
7	A₂'	965	916	0.00
8	A₂"	1133	1076	32.75
9	A₂"	671	637	97.24
10	E'	3265	3100	5.91
10	E'	3265	3100	5.91
11	E'	3183	3022	14.73
11	E'	3183	3022	14.73
12	E'	1506	1429	3.93
12	E'	1506	1429	3.93
13	E'	1233	1171	2.10
13	E'	1233	1171	2.10
14	E'	1119	1063	0.36
14	E'	1119	1063	0.36
15	E'	533	506	0.16
15	E'	533	506	0.16
16	E"	1166	1107	0.00
16	E"	1166	1107	0.00
17	E"	1084	1030	0.00
17	E"	1084	1030	0.00
18	E"	772	733	0.00
18	E"	772	733	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.287	0.000
C2	0.000	0.000	0.791
C3	1.114	-0.643	0.000
C4	-1.114	-0.643	0.000
C5	0.000	0.000	-0.791
H6	0.914	1.858	0.000
H7	-0.914	1.858	0.000
H8	1.152	-1.720	0.000
H9	2.066	-0.138	0.000
H10	-2.066	-0.138	0.000
H11	-1.152	-1.720	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5104	2.2285	2.2285	1.5104	1.0777	1.0777	3.2202	2.5095	2.5095	3.2202
C2	1.5104		1.5104	1.5104	1.5822	2.2166	2.2166	2.2166	2.2166	2.2166	2.2166
C3	2.2285	1.5104		2.2285	1.5104	2.5095	3.2202	1.0777	1.0777	3.2202	2.5095
C4	2.2285	1.5104	2.2285		1.5104	3.2202	2.5095	2.5095	3.2202	1.0777	1.0777
C5	1.5104	1.5822	1.5104	1.5104		2.2166	2.2166	2.2166	2.2166	2.2166	2.2166
H6	1.0777	2.2166	2.5095	3.2202	2.2166		1.8274	3.5865	2.3047	3.5865	4.1321
H7	1.0777	2.2166	3.2202	2.5095	2.2166	1.8274		4.1321	3.5865	2.3047	3.5865
H8	3.2202	2.2166	1.0777	2.5095	2.2166	3.5865	4.1321		1.8274	3.5865	2.3047
H9	2.5095	2.2166	1.0777	3.2202	2.2166	2.3047	3.5865	1.8274		4.1321	3.5865
H10	2.5095	2.2166	3.2202	1.0777	2.2166	3.5865	2.3047	3.5865	4.1321		1.8274
H11	3.2202	2.2166	2.5095	1.0777	2.2166	4.1321	3.5865	2.3047	3.5865	1.8274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.076	C1	C2	C4	95.076
C1	C2	C5	58.414	C1	C5	C2	58.414
C1	C5	C3	95.076	C1	C5	C4	95.076
C2	C1	C5	63.172	C2	C1	H6	116.856
C2	C1	H7	116.856	C2	C3	C5	63.172
C2	C3	H8	116.856	C2	C3	H9	116.856
C2	C4	C5	63.172	C2	C4	H10	116.856
C2	C4	H11	116.856	C3	C2	C4	95.076
C3	C2	C5	58.414	C3	C5	C4	95.076
C4	C2	C5	58.414	C5	C1	H6	116.856
C5	C1	H7	116.856	C5	C3	H8	116.856
C5	C3	H9	116.856	C5	C4	H10	116.856
C5	C4	H11	116.856	H6	C1	H7	115.947
H8	C3	H9	115.947	H10	C4	H11	115.947

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP2=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: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)