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	hartrees
Energy at 0K	-193.925621
Energy at 298.15K
HF Energy	-193.620810
Nuclear repulsion energy	164.024799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3149	3149	0.00
2	A₁'	1548	1548	0.00
3	A₁'	1152	1152	0.00
4	A₁'	921	921	0.00
5	A₁"	925	925	0.00
6	A₂'	3233	3233	0.00
7	A₂'	971	971	0.00
8	A₂"	1126	1126	26.14
9	A₂"	622	622	119.91
10	E'	3236	3236	9.32
10	E'	3236	3236	9.31
11	E'	3144	3144	20.34
11	E'	3144	3144	20.35
12	E'	1501	1501	3.07
12	E'	1501	1501	3.07
13	E'	1225	1225	1.42
13	E'	1225	1225	1.42
14	E'	1109	1109	0.93
14	E'	1109	1109	0.93
15	E'	535	535	0.14
15	E'	535	535	0.14
16	E"	1157	1157	0.00
16	E"	1157	1157	0.00
17	E"	1082	1082	0.00
17	E"	1082	1082	0.00
18	E"	728	728	0.00
18	E"	728	728	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.294	0.000
C2	0.000	0.000	0.788
C3	1.120	-0.647	0.000
C4	-1.120	-0.647	0.000
C5	0.000	0.000	-0.788
H6	0.914	1.872	0.000
H7	-0.914	1.872	0.000
H8	1.164	-1.727	0.000
H9	2.078	-0.145	0.000
H10	-2.078	-0.145	0.000
H11	-1.164	-1.727	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5147	2.2406	2.2406	1.5147	1.0811	1.0811	3.2372	2.5270	2.5270	3.2372
C2	1.5147		1.5147	1.5147	1.5759	2.2269	2.2269	2.2269	2.2269	2.2269	2.2269
C3	2.2406	1.5147		2.2406	1.5147	2.5270	3.2372	1.0811	1.0811	3.2372	2.5270
C4	2.2406	1.5147	2.2406		1.5147	3.2372	2.5270	2.5270	3.2372	1.0811	1.0811
C5	1.5147	1.5759	1.5147	1.5147		2.2269	2.2269	2.2269	2.2269	2.2269	2.2269
H6	1.0811	2.2269	2.5270	3.2372	2.2269		1.8271	3.6075	2.3284	3.6075	4.1555
H7	1.0811	2.2269	3.2372	2.5270	2.2269	1.8271		4.1555	3.6075	2.3284	3.6075
H8	3.2372	2.2269	1.0811	2.5270	2.2269	3.6075	4.1555		1.8271	3.6075	2.3284
H9	2.5270	2.2269	1.0811	3.2372	2.2269	2.3284	3.6075	1.8271		4.1555	3.6075
H10	2.5270	2.2269	3.2372	1.0811	2.2269	3.6075	2.3284	3.6075	4.1555		1.8271
H11	3.2372	2.2269	2.5270	1.0811	2.2269	4.1555	3.6075	2.3284	3.6075	1.8271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.398	C1	C2	C4	95.398
C1	C2	C5	58.654	C1	C5	C2	58.654
C1	C5	C3	95.398	C1	C5	C4	95.398
C2	C1	C5	62.693	C2	C1	H6	117.175
C2	C1	H7	117.175	C2	C3	C5	62.693
C2	C3	H8	117.175	C2	C3	H9	117.175
C2	C4	C5	62.693	C2	C4	H10	117.175
C2	C4	H11	117.175	C3	C2	C4	95.398
C3	C2	C5	58.654	C3	C5	C4	95.398
C4	C2	C5	58.654	C5	C1	H6	117.175
C5	C1	H7	117.175	C5	C3	H8	117.175
C5	C3	H9	117.175	C5	C4	H10	117.175
C5	C4	H11	117.175	H6	C1	H7	115.345
H8	C3	H9	115.345	H10	C4	H11	115.345

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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: B2PLYP=FULLultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆ (Propellane)