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	hartrees
Energy at 0K	-193.495281
Energy at 298.15K	-193.501657
HF Energy	-192.709747
Nuclear repulsion energy	161.499061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3146	3073
2	A₁'	1571	1535
3	A₁'	1150	1123
4	A₁'	916	895
5	A₁"	931	910
6	A₂'	3226	3152
7	A₂'	985	962
8	A₂"	1147	1120
9	A₂"	653	638
10	E'	3229	3155
10	E'	3229	3155
11	E'	3142	3069
11	E'	3142	3069
12	E'	1525	1490
12	E'	1525	1490
13	E'	1239	1210
13	E'	1239	1210
14	E'	1122	1096
14	E'	545	532
15	E'	544	531
15	E"	1166	1139
16	E"	1166	1139
16	E"	1122	1096
17	E"	1095	1070
17	E"	1095	1070
18	E"	760	743
18	E"	760	743

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.306	0.000
C2	0.000	0.000	0.815
C3	1.131	-0.653	0.000
C4	-1.131	-0.653	0.000
C5	0.000	0.000	-0.815
H6	0.928	1.891	0.000
H7	-0.928	1.891	0.000
H8	1.174	-1.750	0.000
H9	2.102	-0.142	0.000
H10	-2.102	-0.142	0.000
H11	-1.174	-1.750	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5393	2.2614	2.2614	1.5393	1.0976	1.0976	3.2729	2.5522	2.5522	3.2729
C2	1.5393		1.5393	1.5393	1.6308	2.2591	2.2591	2.2591	2.2591	2.2591	2.2591
C3	2.2614	1.5393		2.2614	1.5393	2.5522	3.2729	1.0976	1.0976	3.2729	2.5522
C4	2.2614	1.5393	2.2614		1.5393	3.2729	2.5522	2.5522	3.2729	1.0976	1.0976
C5	1.5393	1.6308	1.5393	1.5393		2.2591	2.2591	2.2591	2.2591	2.2591	2.2591
H6	1.0976	2.2591	2.5522	3.2729	2.2591		1.8564	3.6492	2.3478	3.6492	4.2041
H7	1.0976	2.2591	3.2729	2.5522	2.2591	1.8564		4.2041	3.6492	2.3478	3.6492
H8	3.2729	2.2591	1.0976	2.5522	2.2591	3.6492	4.2041		1.8564	3.6492	2.3478
H9	2.5522	2.2591	1.0976	3.2729	2.2591	2.3478	3.6492	1.8564		4.2041	3.6492
H10	2.5522	2.2591	3.2729	1.0976	2.2591	3.6492	2.3478	3.6492	4.2041		1.8564
H11	3.2729	2.2591	2.5522	1.0976	2.2591	4.2041	3.6492	2.3478	3.6492	1.8564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.538	C1	C2	C4	94.538
C1	C2	C5	58.014	C1	C5	C2	58.014
C1	C5	C3	94.538	C1	C5	C4	94.538
C2	C1	C5	63.971	C2	C1	H6	116.915
C2	C1	H7	116.915	C2	C3	C5	63.971
C2	C3	H8	116.915	C2	C3	H9	116.915
C2	C4	C5	63.971	C2	C4	H10	116.915
C2	C4	H11	116.915	C3	C2	C4	94.538
C3	C2	C5	58.014	C3	C5	C4	94.538
C4	C2	C5	58.014	C5	C1	H6	116.915
C5	C1	H7	116.915	C5	C3	H8	116.915
C5	C3	H9	116.915	C5	C4	H10	116.915
C5	C4	H11	116.915	H6	C1	H7	115.490
H8	C3	H9	115.490	H10	C4	H11	115.490

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP4/aug-cc-pVDZ

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: MP4/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)