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	hartrees
Energy at 0K	-193.490133
Energy at 298.15K	-193.496673
HF Energy	-192.747013
Nuclear repulsion energy	164.028516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3198	2991	0.00
2	A₁'	1583	1481	0.00
3	A₁'	1180	1104	0.00
4	A₁'	934	873	0.00
5	A₁"	948	887	0.00
6	A₂'	3282	3069	0.00
7	A₂'	991	926	0.00
8	A₂"	1155	1080	21.04
9	A₂"	636	595	132.63
10	E'	3285	3072	11.25
10	E'	3285	3072	11.25
11	E'	3193	2986	21.00
11	E'	3193	2986	21.00
12	E'	1535	1436	1.45
12	E'	1535	1436	1.45
13	E'	1258	1177	1.20
13	E'	1258	1177	1.20
14	E'	1131	1058	0.86
14	E'	1131	1058	0.86
15	E'	545	510	0.21
15	E'	545	510	0.21
16	E"	1185	1108	0.00
16	E"	1185	1108	0.00
17	E"	1108	1036	0.00
17	E"	1108	1036	0.00
18	E"	758	709	0.00
18	E"	758	709	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.294	0.000
C2	0.000	0.000	0.787
C3	1.121	-0.647	0.000
C4	-1.121	-0.647	0.000
C5	0.000	0.000	-0.787
H6	0.914	1.872	0.000
H7	-0.914	1.872	0.000
H8	1.164	-1.728	0.000
H9	2.078	-0.144	0.000
H10	-2.078	-0.144	0.000
H11	-1.164	-1.728	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5145	2.2410	2.2410	1.5145	1.0816	1.0816	3.2379	2.5270	2.5270	3.2379
C2	1.5145		1.5145	1.5145	1.5745	2.2269	2.2269	2.2269	2.2269	2.2269	2.2269
C3	2.2410	1.5145		2.2410	1.5145	2.5270	3.2379	1.0816	1.0816	3.2379	2.5270
C4	2.2410	1.5145	2.2410		1.5145	3.2379	2.5270	2.5270	3.2379	1.0816	1.0816
C5	1.5145	1.5745	1.5145	1.5145		2.2269	2.2269	2.2269	2.2269	2.2269	2.2269
H6	1.0816	2.2269	2.5270	3.2379	2.2269		1.8288	3.6080	2.3274	3.6080	4.1562
H7	1.0816	2.2269	3.2379	2.5270	2.2269	1.8288		4.1562	3.6080	2.3274	3.6080
H8	3.2379	2.2269	1.0816	2.5270	2.2269	3.6080	4.1562		1.8288	3.6080	2.3274
H9	2.5270	2.2269	1.0816	3.2379	2.2269	2.3274	3.6080	1.8288		4.1562	3.6080
H10	2.5270	2.2269	3.2379	1.0816	2.2269	3.6080	2.3274	3.6080	4.1562		1.8288
H11	3.2379	2.2269	2.5270	1.0816	2.2269	4.1562	3.6080	2.3274	3.6080	1.8288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.436	C1	C2	C4	95.436
C1	C2	C5	58.682	C1	C5	C2	58.682
C1	C5	C3	95.436	C1	C5	C4	95.436
C2	C1	C5	62.635	C2	C1	H6	117.152
C2	C1	H7	117.152	C2	C3	C5	62.635
C2	C3	H8	117.152	C2	C3	H9	117.152
C2	C4	C5	62.635	C2	C4	H10	117.152
C2	C4	H11	117.152	C3	C2	C4	95.436
C3	C2	C5	58.682	C3	C5	C4	95.436
C4	C2	C5	58.682	C5	C1	H6	117.152
C5	C1	H7	117.152	C5	C3	H8	117.152
C5	C3	H9	117.152	C5	C4	H10	117.152
C5	C4	H11	117.152	H6	C1	H7	115.424
H8	C3	H9	115.424	H10	C4	H11	115.424

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP3/TZVP

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: MP3/TZVP

States and conformations

All results from a given calculation for C₅H₆ (Propellane)