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	hartrees
Energy at 0K	-193.601427
Energy at 298.15K	-193.607909
HF Energy	-192.755848
Nuclear repulsion energy	163.750950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3158	3010	0.00
2	A₁'	1542	1469	0.00
3	A₁'	1145	1091	0.00
4	A₁'	918	874	0.00
5	A₁"	921	878	0.00
6	A₂'	3255	3101	0.00
7	A₂'	958	912	0.00
8	A₂"	1122	1070	32.78
9	A₂"	660	629	92.49
10	E'	3256	3103	6.35
10	E'	3256	3103	6.35
11	E'	3156	3007	14.87
11	E'	3156	3007	14.87
12	E'	1494	1424	3.86
12	E'	1494	1424	3.86
13	E'	1215	1158	1.89
13	E'	1215	1158	1.89
14	E'	1109	1057	0.34
14	E'	1109	1057	0.34
15	E'	527	503	0.16
15	E'	527	503	0.16
16	E"	1153	1099	0.00
16	E"	1153	1099	0.00
17	E"	1077	1026	0.00
17	E"	1077	1026	0.00
18	E"	759	724	0.00
18	E"	759	724	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.291	0.000
C2	0.000	0.000	0.798
C3	1.118	-0.646	0.000
C4	-1.118	-0.646	0.000
C5	0.000	0.000	-0.798
H6	0.918	1.865	0.000
H7	-0.918	1.865	0.000
H8	1.156	-1.728	0.000
H9	2.074	-0.137	0.000
H10	-2.074	-0.137	0.000
H11	-1.156	-1.728	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5181	2.2368	2.2368	1.5181	1.0828	1.0828	3.2330	2.5186	2.5186	3.2330
C2	1.5181		1.5181	1.5181	1.5963	2.2268	2.2268	2.2268	2.2268	2.2268	2.2268
C3	2.2368	1.5181		2.2368	1.5181	2.5186	3.2330	1.0828	1.0828	3.2330	2.5186
C4	2.2368	1.5181	2.2368		1.5181	3.2330	2.5186	2.5186	3.2330	1.0828	1.0828
C5	1.5181	1.5963	1.5181	1.5181		2.2268	2.2268	2.2268	2.2268	2.2268	2.2268
H6	1.0828	2.2268	2.5186	3.2330	2.2268		1.8369	3.6007	2.3119	3.6007	4.1487
H7	1.0828	2.2268	3.2330	2.5186	2.2268	1.8369		4.1487	3.6007	2.3119	3.6007
H8	3.2330	2.2268	1.0828	2.5186	2.2268	3.6007	4.1487		1.8369	3.6007	2.3119
H9	2.5186	2.2268	1.0828	3.2330	2.2268	2.3119	3.6007	1.8369		4.1487	3.6007
H10	2.5186	2.2268	3.2330	1.0828	2.2268	3.6007	2.3119	3.6007	4.1487		1.8369
H11	3.2330	2.2268	2.5186	1.0828	2.2268	4.1487	3.6007	2.3119	3.6007	1.8369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.899	C1	C2	C4	94.899
C1	C2	C5	58.282	C1	C5	C2	58.282
C1	C5	C3	94.899	C1	C5	C4	94.899
C2	C1	C5	63.436	C2	C1	H6	116.783
C2	C1	H7	116.783	C2	C3	C5	63.436
C2	C3	H8	116.783	C2	C3	H9	116.783
C2	C4	C5	63.436	C2	C4	H10	116.783
C2	C4	H11	116.783	C3	C2	C4	94.899
C3	C2	C5	58.282	C3	C5	C4	94.899
C4	C2	C5	58.282	C5	C1	H6	116.783
C5	C1	H7	116.783	C5	C3	H8	116.783
C5	C3	H9	116.783	C5	C4	H10	116.783
C5	C4	H11	116.783	H6	C1	H7	116.026
H8	C3	H9	116.026	H10	C4	H11	116.026

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP2/aug-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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)