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	hartrees
Energy at 0K	-193.768128
Energy at 298.15K	-193.774450
HF Energy	-193.768128
Nuclear repulsion energy	162.406664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3060	3042	0.00
2	A₁'	1463	1454	0.00
3	A₁'	1142	1135	0.00
4	A₁'	897	892	0.00
5	A₁"	875	870	0.00
6	A₂'	3152	3133	0.00
7	A₂'	915	909	0.00
8	A₂"	1067	1061	19.04
9	A₂"	629	625	107.58
10	E'	3153	3134	9.73
10	E'	3153	3134	9.73
11	E'	3057	3039	20.73
11	E'	3057	3039	20.73
12	E'	1409	1401	2.63
12	E'	1409	1401	2.63
13	E'	1187	1180	1.18
13	E'	1187	1180	1.18
14	E'	1067	1061	0.73
14	E'	1067	1061	0.72
15	E'	512	510	0.11
15	E'	512	510	0.11
16	E"	1110	1104	0.00
16	E"	1110	1104	0.00
17	E"	1019	1013	0.00
17	E"	1019	1013	0.00
18	E"	728	724	0.00
18	E"	728	724	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.302	0.000
C2	0.000	0.000	0.798
C3	1.128	-0.651	0.000
C4	-1.128	-0.651	0.000
C5	0.000	0.000	-0.798
H6	0.930	1.892	0.000
H7	-0.930	1.892	0.000
H8	1.173	-1.751	0.000
H9	2.104	-0.140	0.000
H10	-2.104	-0.140	0.000
H11	-1.173	-1.751	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5270	2.2553	2.2553	1.5270	1.1014	1.1014	3.2712	2.5506	2.5506	3.2712
C2	1.5270		1.5270	1.5270	1.5954	2.2541	2.2541	2.2541	2.2541	2.2541	2.2541
C3	2.2553	1.5270		2.2553	1.5270	2.5506	3.2712	1.1014	1.1014	3.2712	2.5506
C4	2.2553	1.5270	2.2553		1.5270	3.2712	2.5506	2.5506	3.2712	1.1014	1.1014
C5	1.5270	1.5954	1.5270	1.5270		2.2541	2.2541	2.2541	2.2541	2.2541	2.2541
H6	1.1014	2.2541	2.5506	3.2712	2.2541		1.8602	3.6515	2.3468	3.6515	4.2070
H7	1.1014	2.2541	3.2712	2.5506	2.2541	1.8602		4.2070	3.6515	2.3468	3.6515
H8	3.2712	2.2541	1.1014	2.5506	2.2541	3.6515	4.2070		1.8602	3.6515	2.3468
H9	2.5506	2.2541	1.1014	3.2712	2.2541	2.3468	3.6515	1.8602		4.2070	3.6515
H10	2.5506	2.2541	3.2712	1.1014	2.2541	3.6515	2.3468	3.6515	4.2070		1.8602
H11	3.2712	2.2541	2.5506	1.1014	2.2541	4.2070	3.6515	2.3468	3.6515	1.8602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.202	C1	C2	C4	95.202
C1	C2	C5	58.507	C1	C5	C2	58.507
C1	C5	C3	95.202	C1	C5	C4	95.202
C2	C1	C5	62.985	C2	C1	H6	117.173
C2	C1	H7	117.173	C2	C3	C5	62.985
C2	C3	H8	117.173	C2	C3	H9	117.173
C2	C4	C5	62.985	C2	C4	H10	117.173
C2	C4	H11	117.173	C3	C2	C4	95.202
C3	C2	C5	58.507	C3	C5	C4	95.202
C4	C2	C5	58.507	C5	C1	H6	117.173
C5	C1	H7	117.173	C5	C3	H8	117.173
C5	C3	H9	117.173	C5	C4	H10	117.173
C5	C4	H11	117.173	H6	C1	H7	115.236
H8	C3	H9	115.236	H10	C4	H11	115.236

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	0.026
2	C	-0.143
3	C	0.026
4	C	0.026
5	C	-0.143
6	H	0.035
7	H	0.035
8	H	0.035
9	H	0.035
10	H	0.035
11	H	0.035

<r²>	83.855
(<r²>)^1/2	9.157

All results from a given calculation for C5H6 (Propellane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)