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	hartrees
Energy at 0K	-31.141254
Energy at 298.15K	-31.147600
HF Energy	-30.667210
Nuclear repulsion energy	82.146733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3080	3006	0.00
2	A₁'	1538	1501	0.00
3	A₁'	1058	1033	0.00
4	A₁'	885	864	0.00
5	A₁"	933	910	0.00
6	A₂'	3185	3108	0.00
7	A₂'	963	940	0.00
8	A₂"	1165	1137	48.53
9	A₂"	568	555	53.53
10	E'	3191	3115	23.74
10	E'	3191	3115	23.74
11	E'	3075	3001	29.52
11	E'	3075	3001	29.52
12	E'	1503	1467	4.70
12	E'	1503	1467	4.70
13	E'	1166	1138	0.10
13	E'	1166	1138	0.10
14	E'	1043	1018	0.02
14	E'	1043	1018	0.02
15	E'	521	509	0.05
15	E'	521	509	0.05
16	E"	1147	1120	0.00
16	E"	1147	1120	0.00
17	E"	1111	1084	0.00
17	E"	1111	1084	0.00
18	E"	695	679	0.00
18	E"	695	679	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.327	0.000
C2	0.000	0.000	0.868
C3	1.150	-0.664	0.000
C4	-1.150	-0.664	0.000
C5	0.000	0.000	-0.868
H6	0.925	1.912	0.000
H7	-0.925	1.912	0.000
H8	1.193	-1.757	0.000
H9	2.119	-0.155	0.000
H10	-2.119	-0.155	0.000
H11	-1.193	-1.757	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5858	2.2992	2.2992	1.5858	1.0946	1.0946	3.3077	2.5858	2.5858	3.3077
C2	1.5858		1.5858	1.5858	1.7350	2.2947	2.2947	2.2947	2.2947	2.2947	2.2947
C3	2.2992	1.5858		2.2992	1.5858	2.5858	3.3077	1.0946	1.0946	3.3077	2.5858
C4	2.2992	1.5858	2.2992		1.5858	3.3077	2.5858	2.5858	3.3077	1.0946	1.0946
C5	1.5858	1.7350	1.5858	1.5858		2.2947	2.2947	2.2947	2.2947	2.2947	2.2947
H6	1.0946	2.2947	2.5858	3.3077	2.2947		1.8504	3.6795	2.3870	3.6795	4.2374
H7	1.0946	2.2947	3.3077	2.5858	2.2947	1.8504		4.2374	3.6795	2.3870	3.6795
H8	3.3077	2.2947	1.0946	2.5858	2.2947	3.6795	4.2374		1.8504	3.6795	2.3870
H9	2.5858	2.2947	1.0946	3.3077	2.2947	2.3870	3.6795	1.8504		4.2374	3.6795
H10	2.5858	2.2947	3.3077	1.0946	2.2947	3.6795	2.3870	3.6795	4.2374		1.8504
H11	3.3077	2.2947	2.5858	1.0946	2.2947	4.2374	3.6795	2.3870	3.6795	1.8504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	92.929	C1	C2	C4	92.929
C1	C2	C5	56.835	C1	C5	C2	56.835
C1	C5	C3	92.929	C1	C5	C4	92.929
C2	C1	C5	66.331	C2	C1	H6	116.569
C2	C1	H7	116.569	C2	C3	C5	66.331
C2	C3	H8	116.569	C2	C3	H9	116.569
C2	C4	C5	66.331	C2	C4	H10	116.569
C2	C4	H11	116.569	C3	C2	C4	92.929
C3	C2	C5	56.835	C3	C5	C4	92.929
C4	C2	C5	56.835	C5	C1	H6	116.569
C5	C1	H7	116.569	C5	C3	H8	116.569
C5	C3	H9	116.569	C5	C4	H10	116.569
C5	C4	H11	116.569	H6	C1	H7	115.405
H8	C3	H9	115.405	H10	C4	H11	115.405

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)