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	hartrees
Energy at 0K	-31.413428
Energy at 298.15K	-31.419877
HF Energy	-30.790756
Nuclear repulsion energy	83.843073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3166	3006	0.00
2	A₁'	1569	1490	0.00
3	A₁'	1159	1100	0.00
4	A₁'	911	865	0.00
5	A₁"	925	878	0.00
6	A₂'	3263	3098	0.00
7	A₂'	952	903	0.00
8	A₂"	1121	1065	36.73
9	A₂"	669	635	98.63
10	E'	3270	3105	19.84
10	E'	3270	3105	19.84
11	E'	3161	3001	31.29
11	E'	3161	3001	31.29
12	E'	1520	1443	2.65
12	E'	1520	1443	2.65
13	E'	1227	1165	0.43
13	E'	1227	1165	0.43
14	E'	1111	1055	0.71
14	E'	1111	1055	0.71
15	E'	530	503	0.06
15	E'	530	503	0.06
16	E"	1155	1097	0.00
16	E"	1155	1097	0.00
17	E"	1068	1014	0.00
17	E"	1068	1014	0.00
18	E"	770	731	0.00
18	E"	770	731	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.304	0.000
C2	0.000	0.000	0.819
C3	1.129	-0.652	0.000
C4	-1.129	-0.652	0.000
C5	0.000	0.000	-0.819
H6	0.928	1.892	0.000
H7	-0.928	1.892	0.000
H8	1.174	-1.749	0.000
H9	2.102	-0.142	0.000
H10	-2.102	-0.142	0.000
H11	-1.174	-1.749	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5399	2.2588	2.2588	1.5399	1.0982	1.0982	3.2715	2.5517	2.5517	3.2715
C2	1.5399		1.5400	1.5400	1.6379	2.2605	2.2605	2.2605	2.2605	2.2605	2.2605
C3	2.2588	1.5400		2.2589	1.5400	2.5517	3.2715	1.0982	1.0982	3.2715	2.5517
C4	2.2588	1.5400	2.2589		1.5400	3.2715	2.5517	2.5517	3.2715	1.0982	1.0982
C5	1.5399	1.6379	1.5400	1.5400		2.2605	2.2605	2.2605	2.2605	2.2605	2.2605
H6	1.0982	2.2605	2.5517	3.2715	2.2605		1.8556	3.6493	2.3487	3.6493	4.2043
H7	1.0982	2.2605	3.2715	2.5517	2.2605	1.8556		4.2043	3.6493	2.3487	3.6493
H8	3.2715	2.2605	1.0982	2.5517	2.2605	3.6493	4.2043		1.8556	3.6493	2.3487
H9	2.5517	2.2605	1.0982	3.2715	2.2605	2.3487	3.6493	1.8556		4.2043	3.6493
H10	2.5517	2.2605	3.2715	1.0982	2.2605	3.6493	2.3487	3.6493	4.2043		1.8556
H11	3.2715	2.2605	2.5517	1.0982	2.2605	4.2043	3.6493	2.3487	3.6493	1.8556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.347	C1	C2	C4	94.347
C1	C2	C5	57.874	C1	C5	C2	57.874
C1	C5	C3	94.347	C1	C5	C4	94.347
C2	C1	C5	64.253	C2	C1	H6	116.942
C2	C1	H7	116.942	C2	C3	C5	64.253
C2	C3	H8	116.942	C2	C3	H9	116.942
C2	C4	C5	64.253	C2	C4	H10	116.942
C2	C4	H11	116.942	C3	C2	C4	94.347
C3	C2	C5	57.874	C3	C5	C4	94.347
C4	C2	C5	57.874	C5	C1	H6	116.942
C5	C1	H7	116.942	C5	C3	H8	116.942
C5	C3	H9	116.942	C5	C4	H10	116.942
C5	C4	H11	116.942	H6	C1	H7	115.311
H8	C3	H9	115.311	H10	C4	H11	115.311

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP2/CEP-31G*

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-31G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)