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	hartrees
Energy at 0K	-193.808758
Energy at 298.15K	-193.815228
HF Energy	-193.575270
Nuclear repulsion energy	163.567254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3175	3024	0.00
2	A₁'	1570	1495	0.00
3	A₁'	1158	1102	0.00
4	A₁'	917	873	0.00
5	A₁"	930	886	0.00
6	A₂'	3261	3106	0.00
7	A₂'	982	935	0.00
8	A₂"	1140	1086	27.17
9	A₂"	631	601	126.51
10	E'	3263	3108	11.48
10	E'	3263	3108	11.48
11	E'	3171	3020	21.55
11	E'	3171	3020	21.56
12	E'	1520	1448	2.06
12	E'	1520	1448	2.06
13	E'	1236	1178	0.72
13	E'	1236	1178	0.72
14	E'	1117	1064	0.72
14	E'	1117	1064	0.73
15	E'	544	518	0.22
15	E'	544	518	0.21
16	E"	1163	1108	0.00
16	E"	1163	1108	0.00
17	E"	1095	1043	0.00
17	E"	1095	1043	0.00
18	E"	735	700	0.00
18	E"	735	700	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.295	0.000
C2	0.000	0.000	0.793
C3	1.122	-0.648	0.000
C4	-1.122	-0.648	0.000
C5	0.000	0.000	-0.793
H6	0.915	1.878	0.000
H7	-0.915	1.878	0.000
H8	1.169	-1.731	0.000
H9	2.084	-0.146	0.000
H10	-2.084	-0.146	0.000
H11	-1.169	-1.731	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5187	2.2438	2.2438	1.5187	1.0846	1.0846	3.2446	2.5339	2.5339	3.2446
C2	1.5187		1.5187	1.5187	1.5850	2.2341	2.2341	2.2341	2.2341	2.2341	2.2341
C3	2.2438	1.5187		2.2438	1.5187	2.5339	3.2446	1.0846	1.0846	3.2446	2.5339
C4	2.2438	1.5187	2.2438		1.5187	3.2446	2.5339	2.5339	3.2446	1.0846	1.0846
C5	1.5187	1.5850	1.5187	1.5187		2.2341	2.2341	2.2341	2.2341	2.2341	2.2341
H6	1.0846	2.2341	2.5339	3.2446	2.2341		1.8303	3.6179	2.3371	3.6179	4.1674
H7	1.0846	2.2341	3.2446	2.5339	2.2341	1.8303		4.1674	3.6179	2.3371	3.6179
H8	3.2446	2.2341	1.0846	2.5339	2.2341	3.6179	4.1674		1.8303	3.6179	2.3371
H9	2.5339	2.2341	1.0846	3.2446	2.2341	2.3371	3.6179	1.8303		4.1674	3.6179
H10	2.5339	2.2341	3.2446	1.0846	2.2341	3.6179	2.3371	3.6179	4.1674		1.8303
H11	3.2446	2.2341	2.5339	1.0846	2.2341	4.1674	3.6179	2.3371	3.6179	1.8303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.251	C1	C2	C4	95.251
C1	C2	C5	58.544	C1	C5	C2	58.544
C1	C5	C3	95.251	C1	C5	C4	95.251
C2	C1	C5	62.912	C2	C1	H6	117.250
C2	C1	H7	117.250	C2	C3	C5	62.912
C2	C3	H8	117.250	C2	C3	H9	117.250
C2	C4	C5	62.912	C2	C4	H10	117.250
C2	C4	H11	117.250	C3	C2	C4	95.251
C3	C2	C5	58.544	C3	C5	C4	95.251
C4	C2	C5	58.544	C5	C1	H6	117.250
C5	C1	H7	117.250	C5	C3	H8	117.250
C5	C3	H9	117.250	C5	C4	H10	117.250
C5	C4	H11	117.250	H6	C1	H7	115.073
H8	C3	H9	115.073	H10	C4	H11	115.073

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B2PLYP/6-31+G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.148
2	C	-0.225
3	C	-0.148
4	C	-0.148
5	C	-0.225
6	H	0.149
7	H	0.149
8	H	0.149
9	H	0.149
10	H	0.149
11	H	0.149

<r²>	83.341
(<r²>)^1/2	9.129

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₅H₆ (Propellane)