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	hartrees
Energy at 0K	-193.692642
Energy at 298.15K	-193.699158
HF Energy	-192.752358
Nuclear repulsion energy	164.378040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3167	2986	0.00
2	A₁'	1544	1456	0.00
3	A₁'	1163	1096	0.00
4	A₁'	927	874	0.00
5	A₁"	927	874	0.00
6	A₂'	3266	3079	0.00
7	A₂'	965	910	0.00
8	A₂"	1123	1058	31.09
9	A₂"	675	637	97.85
10	E'	3267	3080	6.01
10	E'	3267	3080	6.01
11	E'	3165	2983	14.29
11	E'	3165	2983	14.29
12	E'	1493	1407	4.13
12	E'	1493	1407	4.13
13	E'	1232	1162	2.19
13	E'	1232	1162	2.19
14	E'	1118	1054	0.37
14	E'	1118	1054	0.37
15	E'	536	505	0.12
15	E'	536	505	0.12
16	E"	1162	1096	0.00
16	E"	1162	1096	0.00
17	E"	1076	1015	0.00
17	E"	1076	1015	0.00
18	E"	772	728	0.00
18	E"	772	728	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.287	0.000
C2	0.000	0.000	0.791
C3	1.115	-0.644	0.000
C4	-1.115	-0.644	0.000
C5	0.000	0.000	-0.791
H6	0.916	1.862	0.000
H7	-0.916	1.862	0.000
H8	1.155	-1.725	0.000
H9	2.071	-0.138	0.000
H10	-2.071	-0.138	0.000
H11	-1.155	-1.725	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5111	2.2298	2.2298	1.5111	1.0817	1.0817	3.2258	2.5139	2.5139	3.2258
C2	1.5111		1.5111	1.5111	1.5825	2.2213	2.2213	2.2213	2.2213	2.2213	2.2213
C3	2.2298	1.5111		2.2298	1.5111	2.5139	3.2258	1.0817	1.0817	3.2258	2.5139
C4	2.2298	1.5111	2.2298		1.5111	3.2258	2.5139	2.5139	3.2258	1.0817	1.0817
C5	1.5111	1.5825	1.5111	1.5111		2.2213	2.2213	2.2213	2.2213	2.2213	2.2213
H6	1.0817	2.2213	2.5139	3.2258	2.2213		1.8325	3.5949	2.3094	3.5949	4.1419
H7	1.0817	2.2213	3.2258	2.5139	2.2213	1.8325		4.1419	3.5949	2.3094	3.5949
H8	3.2258	2.2213	1.0817	2.5139	2.2213	3.5949	4.1419		1.8325	3.5949	2.3094
H9	2.5139	2.2213	1.0817	3.2258	2.2213	2.3094	3.5949	1.8325		4.1419	3.5949
H10	2.5139	2.2213	3.2258	1.0817	2.2213	3.5949	2.3094	3.5949	4.1419		1.8325
H11	3.2258	2.2213	2.5139	1.0817	2.2213	4.1419	3.5949	2.3094	3.5949	1.8325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.090	C1	C2	C4	95.090
C1	C2	C5	58.424	C1	C5	C2	58.424
C1	C5	C3	95.090	C1	C5	C4	95.090
C2	C1	C5	63.152	C2	C1	H6	116.925
C2	C1	H7	116.925	C2	C3	C5	63.152
C2	C3	H8	116.925	C2	C3	H9	116.925
C2	C4	C5	63.152	C2	C4	H10	116.925
C2	C4	H11	116.925	C3	C2	C4	95.090
C3	C2	C5	58.424	C3	C5	C4	95.090
C4	C2	C5	58.424	C5	C1	H6	116.925
C5	C1	H7	116.925	C5	C3	H8	116.925
C5	C3	H9	116.925	C5	C4	H10	116.925
C5	C4	H11	116.925	H6	C1	H7	115.783
H8	C3	H9	115.783	H10	C4	H11	115.783

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP2=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: MP2=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆ (Propellane)