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	hartrees
Energy at 0K	-193.557229
Energy at 298.15K	-193.563751
HF Energy	-192.733122
Nuclear repulsion energy	163.417082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3168	3006	0.00
2	A₁'	1555	1475	0.00
3	A₁'	1157	1097	0.00
4	A₁'	914	867	0.00
5	A₁"	929	881	0.00
6	A₂'	3263	3095	0.00
7	A₂'	975	925	0.00
8	A₂"	1137	1078	33.93
9	A₂"	673	638	91.88
10	E'	3266	3098	9.30
10	E'	3266	3098	9.30
11	E'	3165	3003	16.53
11	E'	3165	3003	16.53
12	E'	1507	1430	2.90
12	E'	1507	1430	2.90
13	E'	1232	1169	1.92
13	E'	1232	1169	1.92
14	E'	1121	1063	0.57
14	E'	1121	1063	0.57
15	E'	538	511	0.17
15	E'	538	511	0.17
16	E"	1162	1102	0.00
16	E"	1162	1102	0.00
17	E"	1086	1030	0.00
17	E"	1086	1030	0.00
18	E"	771	731	0.00
18	E"	771	731	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.292	0.000
C2	0.000	0.000	0.801
C3	1.119	-0.646	0.000
C4	-1.119	-0.646	0.000
C5	0.000	0.000	-0.801
H6	0.920	1.871	0.000
H7	-0.920	1.871	0.000
H8	1.160	-1.732	0.000
H9	2.080	-0.139	0.000
H10	-2.080	-0.139	0.000
H11	-1.160	-1.732	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5205	2.2381	2.2381	1.5205	1.0869	1.0869	3.2393	2.5249	2.5249	3.2393
C2	1.5205		1.5205	1.5205	1.6026	2.2336	2.2336	2.2336	2.2336	2.2336	2.2336
C3	2.2381	1.5205		2.2381	1.5205	2.5249	3.2393	1.0869	1.0869	3.2393	2.5249
C4	2.2381	1.5205	2.2381		1.5205	3.2393	2.5249	2.5249	3.2393	1.0869	1.0869
C5	1.5205	1.6026	1.5205	1.5205		2.2336	2.2336	2.2336	2.2336	2.2336	2.2336
H6	1.0869	2.2336	2.5249	3.2393	2.2336		1.8400	3.6112	2.3206	3.6112	4.1606
H7	1.0869	2.2336	3.2393	2.5249	2.2336	1.8400		4.1606	3.6112	2.3206	3.6112
H8	3.2393	2.2336	1.0869	2.5249	2.2336	3.6112	4.1606		1.8400	3.6112	2.3206
H9	2.5249	2.2336	1.0869	3.2393	2.2336	2.3206	3.6112	1.8400		4.1606	3.6112
H10	2.5249	2.2336	3.2393	1.0869	2.2336	3.6112	2.3206	3.6112	4.1606		1.8400
H11	3.2393	2.2336	2.5249	1.0869	2.2336	4.1606	3.6112	2.3206	3.6112	1.8400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.782	C1	C2	C4	94.782
C1	C2	C5	58.195	C1	C5	C2	58.195
C1	C5	C3	94.782	C1	C5	C4	94.782
C2	C1	C5	63.609	C2	C1	H6	116.908
C2	C1	H7	116.908	C2	C3	C5	63.609
C2	C3	H8	116.908	C2	C3	H9	116.908
C2	C4	C5	63.609	C2	C4	H10	116.908
C2	C4	H11	116.908	C3	C2	C4	94.782
C3	C2	C5	58.195	C3	C5	C4	94.782
C4	C2	C5	58.195	C5	C1	H6	116.908
C5	C1	H7	116.908	C5	C3	H8	116.908
C5	C3	H9	116.908	C5	C4	H10	116.908
C5	C4	H11	116.908	H6	C1	H7	115.648
H8	C3	H9	115.648	H10	C4	H11	115.648

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP2=FULL/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₅H₆ (Propellane)