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	hartrees
Energy at 0K	-193.835360
Energy at 298.15K	-193.841573
HF Energy	-193.835360
Nuclear repulsion energy	159.939938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3089	3065	0.00
2	A₁'	1531	1519	0.00
3	A₁'	1059	1051	0.00
4	A₁'	876	869	0.00
5	A₁"	909	903	0.00
6	A₂'	3168	3144	0.00
7	A₂'	958	950	0.00
8	A₂"	1125	1116	34.86
9	A₂"	519	516	82.85
10	E'	3172	3148	17.73
10	E'	3172	3148	17.73
11	E'	3082	3059	23.43
11	E'	3082	3059	23.45
12	E'	1488	1477	3.41
12	E'	1488	1477	3.41
13	E'	1165	1156	0.08
13	E'	1165	1156	0.08
14	E'	1045	1037	0.52
14	E'	1045	1037	0.52
15	E'	529	525	0.18
15	E'	529	525	0.18
16	E"	1124	1116	0.00
16	E"	1124	1116	0.00
17	E"	1087	1079	0.00
17	E"	1087	1079	0.00
18	E"	650	645	0.00
18	E"	650	645	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.320	0.000
C2	0.000	0.000	0.829
C3	1.143	-0.660	0.000
C4	-1.143	-0.660	0.000
C5	0.000	0.000	-0.829
H6	0.920	1.910	0.000
H7	-0.920	1.910	0.000
H8	1.194	-1.752	0.000
H9	2.114	-0.158	0.000
H10	-2.114	-0.158	0.000
H11	-1.194	-1.752	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5585	2.2862	2.2862	1.5585	1.0928	1.0928	3.2953	2.5792	2.5792	3.2953
C2	1.5585		1.5585	1.5585	1.6575	2.2759	2.2759	2.2759	2.2759	2.2759	2.2759
C3	2.2862	1.5585		2.2862	1.5585	2.5792	3.2953	1.0928	1.0928	3.2953	2.5792
C4	2.2862	1.5585	2.2862		1.5585	3.2953	2.5792	2.5792	3.2953	1.0928	1.0928
C5	1.5585	1.6575	1.5585	1.5585		2.2759	2.2759	2.2759	2.2759	2.2759	2.2759
H6	1.0928	2.2759	2.5792	3.2953	2.2759		1.8402	3.6714	2.3874	3.6714	4.2276
H7	1.0928	2.2759	3.2953	2.5792	2.2759	1.8402		4.2276	3.6714	2.3874	3.6714
H8	3.2953	2.2759	1.0928	2.5792	2.2759	3.6714	4.2276		1.8402	3.6714	2.3874
H9	2.5792	2.2759	1.0928	3.2953	2.2759	2.3874	3.6714	1.8402		4.2276	3.6714
H10	2.5792	2.2759	3.2953	1.0928	2.2759	3.6714	2.3874	3.6714	4.2276		1.8402
H11	3.2953	2.2759	2.5792	1.0928	2.2759	4.2276	3.6714	2.3874	3.6714	1.8402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.351	C1	C2	C4	94.351
C1	C2	C5	57.876	C1	C5	C2	57.876
C1	C5	C3	94.351	C1	C5	C4	94.351
C2	C1	C5	64.248	C2	C1	H6	117.191
C2	C1	H7	117.191	C2	C3	C5	64.248
C2	C3	H8	117.191	C2	C3	H9	117.191
C2	C4	C5	64.248	C2	C4	H10	117.191
C2	C4	H11	117.191	C3	C2	C4	94.351
C3	C2	C5	57.876	C3	C5	C4	94.351
C4	C2	C5	57.876	C5	C1	H6	117.191
C5	C1	H7	117.191	C5	C3	H8	117.191
C5	C3	H9	117.191	C5	C4	H10	117.191
C5	C4	H11	117.191	H6	C1	H7	114.692
H8	C3	H9	114.692	H10	C4	H11	114.692

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: BLYP/6-31G

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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Number	Element	Mulliken
1	C	-0.296
2	C	0.033
3	C	-0.296
4	C	-0.296
5	C	0.033
6	H	0.137
7	H	0.137
8	H	0.137
9	H	0.137
10	H	0.137
11	H	0.137

<r²>	85.671
(<r²>)^1/2	9.256

All results from a given calculation for C5H6 (Propellane)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₅H₆ (Propellane)