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	hartrees
Energy at 0K	-193.599072
Energy at 298.15K	-193.605602
HF Energy	-192.752870
Nuclear repulsion energy	164.143184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3179	3179	0.00
2	A₁'	1566	1566	0.00
3	A₁'	1188	1188	0.00
4	A₁'	945	945	0.00
5	A₁"	937	937	0.00
6	A₂'	3266	3266	0.00
7	A₂'	974	974	0.00
8	A₂"	1146	1146	19.61
9	A₂"	646	646	133.70
10	E'	3269	3269	8.13
10	E'	3269	3269	8.13
11	E'	3175	3175	18.04
11	E'	3175	3175	18.04
12	E'	1516	1516	2.54
12	E'	1516	1516	2.54
13	E'	1255	1255	1.71
13	E'	1255	1255	1.71
14	E'	1126	1126	0.81
14	E'	1126	1126	0.81
15	E'	536	536	0.16
15	E'	536	536	0.16
16	E"	1183	1183	0.00
16	E"	1183	1183	0.00
17	E"	1099	1099	0.00
17	E"	1099	1099	0.00
18	E"	767	767	0.00
18	E"	767	767	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.294	0.000
C2	0.000	0.000	0.784
C3	1.121	-0.647	0.000
C4	-1.121	-0.647	0.000
C5	0.000	0.000	-0.784
H6	0.914	1.872	0.000
H7	-0.914	1.872	0.000
H8	1.164	-1.728	0.000
H9	2.078	-0.144	0.000
H10	-2.078	-0.144	0.000
H11	-1.164	-1.728	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5133	2.2420	2.2420	1.5133	1.0813	1.0813	3.2384	2.5272	2.5272	3.2384
C2	1.5133		1.5133	1.5133	1.5678	2.2256	2.2256	2.2256	2.2256	2.2256	2.2256
C3	2.2420	1.5133		2.2420	1.5133	2.5272	3.2384	1.0813	1.0813	3.2384	2.5272
C4	2.2420	1.5133	2.2420		1.5133	3.2384	2.5272	2.5272	3.2384	1.0813	1.0813
C5	1.5133	1.5678	1.5133	1.5133		2.2256	2.2256	2.2256	2.2256	2.2256	2.2256
H6	1.0813	2.2256	2.5272	3.2384	2.2256		1.8288	3.6078	2.3272	3.6078	4.1560
H7	1.0813	2.2256	3.2384	2.5272	2.2256	1.8288		4.1560	3.6078	2.3272	3.6078
H8	3.2384	2.2256	1.0813	2.5272	2.2256	3.6078	4.1560		1.8288	3.6078	2.3272
H9	2.5272	2.2256	1.0813	3.2384	2.2256	2.3272	3.6078	1.8288		4.1560	3.6078
H10	2.5272	2.2256	3.2384	1.0813	2.2256	3.6078	2.3272	3.6078	4.1560		1.8288
H11	3.2384	2.2256	2.5272	1.0813	2.2256	4.1560	3.6078	2.3272	3.6078	1.8288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.595	C1	C2	C4	95.595
C1	C2	C5	58.801	C1	C5	C2	58.801
C1	C5	C3	95.595	C1	C5	C4	95.595
C2	C1	C5	62.398	C2	C1	H6	117.163
C2	C1	H7	117.163	C2	C3	C5	62.398
C2	C3	H8	117.163	C2	C3	H9	117.163
C2	C4	C5	62.398	C2	C4	H10	117.163
C2	C4	H11	117.163	C3	C2	C4	95.595
C3	C2	C5	58.801	C3	C5	C4	95.595
C4	C2	C5	58.801	C5	C1	H6	117.163
C5	C1	H7	117.163	C5	C3	H8	117.163
C5	C3	H9	117.163	C5	C4	H10	117.163
C5	C4	H11	117.163	H6	C1	H7	115.486
H8	C3	H9	115.486	H10	C4	H11	115.486

All results from a given calculation for C₅H₆ (Propellane)

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

States and conformations

All results from a given calculation for C₅H₆ (Propellane)