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	hartrees
Energy at 0K	-31.468092
Energy at 298.15K	-31.474559
HF Energy	-30.799821
Nuclear repulsion energy	84.255101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3152	3003	0.00
2	A₁'	1564	1490	0.00
3	A₁'	1143	1090	0.00
4	A₁'	912	869	0.00
5	A₁"	921	877	0.00
6	A₂'	3249	3096	0.00
7	A₂'	967	921	0.00
8	A₂"	1131	1077	39.16
9	A₂"	657	626	88.92
10	E'	3252	3098	15.12
10	E'	3252	3098	15.12
11	E'	3148	3000	24.07
11	E'	3148	3000	24.07
12	E'	1513	1442	2.43
12	E'	1513	1442	2.43
13	E'	1219	1161	0.64
13	E'	1219	1161	0.64
14	E'	1111	1059	0.52
14	E'	1111	1059	0.52
15	E'	536	510	0.09
15	E'	536	510	0.09
16	E"	1150	1096	0.00
16	E"	1150	1096	0.00
17	E"	1079	1028	0.00
17	E"	1079	1028	0.00
18	E"	758	723	0.00
18	E"	758	723	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.300	0.000
C2	0.000	0.000	0.814
C3	1.126	-0.650	0.000
C4	-1.126	-0.650	0.000
C5	0.000	0.000	-0.814
H6	0.920	1.883	0.000
H7	-0.920	1.883	0.000
H8	1.170	-1.738	0.000
H9	2.091	-0.144	0.000
H10	-2.091	-0.144	0.000
H11	-1.170	-1.738	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5337	2.2512	2.2512	1.5337	1.0895	1.0895	3.2558	2.5409	2.5409	3.2558
C2	1.5337		1.5337	1.5337	1.6284	2.2482	2.2482	2.2482	2.2482	2.2482	2.2482
C3	2.2512	1.5337		2.2512	1.5337	2.5409	3.2558	1.0895	1.0895	3.2558	2.5409
C4	2.2512	1.5337	2.2512		1.5337	3.2558	2.5409	2.5409	3.2558	1.0895	1.0895
C5	1.5337	1.6284	1.5337	1.5337		2.2482	2.2482	2.2482	2.2482	2.2482	2.2482
H6	1.0895	2.2482	2.5409	3.2558	2.2482		1.8408	3.6297	2.3405	3.6297	4.1813
H7	1.0895	2.2482	3.2558	2.5409	2.2482	1.8408		4.1813	3.6297	2.3405	3.6297
H8	3.2558	2.2482	1.0895	2.5409	2.2482	3.6297	4.1813		1.8408	3.6297	2.3405
H9	2.5409	2.2482	1.0895	3.2558	2.2482	2.3405	3.6297	1.8408		4.1813	3.6297
H10	2.5409	2.2482	3.2558	1.0895	2.2482	3.6297	2.3405	3.6297	4.1813		1.8408
H11	3.2558	2.2482	2.5409	1.0895	2.2482	4.1813	3.6297	2.3405	3.6297	1.8408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.431	C1	C2	C4	94.431
C1	C2	C5	57.935	C1	C5	C2	57.935
C1	C5	C3	94.431	C1	C5	C4	94.431
C2	C1	C5	64.129	C2	C1	H6	116.965
C2	C1	H7	116.965	C2	C3	C5	64.129
C2	C3	H8	116.965	C2	C3	H9	116.965
C2	C4	C5	64.129	C2	C4	H10	116.965
C2	C4	H11	116.965	C3	C2	C4	94.431
C3	C2	C5	57.935	C3	C5	C4	94.431
C4	C2	C5	57.935	C5	C1	H6	116.965
C5	C1	H7	116.965	C5	C3	H8	116.965
C5	C3	H9	116.965	C5	C4	H10	116.965
C5	C4	H11	116.965	H6	C1	H7	115.302
H8	C3	H9	115.302	H10	C4	H11	115.302

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)