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	hartrees
Energy at 0K	-192.825433
Energy at 298.15K	-192.831785
HF Energy	-192.825433
Nuclear repulsion energy	161.624116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3195	3057	0.00
2	A₁'	1553	1486	0.00
3	A₁'	1074	1028	0.00
4	A₁'	945	904	0.00
5	A₁"	953	912	0.00
6	A₂'	3286	3144	0.00
7	A₂'	939	898	0.00
8	A₂"	1159	1108	66.56
9	A₂"	521	499	84.80
10	E'	3290	3148	4.10
10	E'	3290	3148	4.10
11	E'	3192	3054	10.56
11	E'	3192	3054	10.55
12	E'	1506	1440	8.26
12	E'	1506	1440	8.26
13	E'	1184	1133	0.13
13	E'	1184	1133	0.13
14	E'	1085	1038	2.00
14	E'	1085	1038	2.01
15	E'	537	514	0.18
15	E'	537	514	0.18
16	E"	1176	1125	0.00
16	E"	1176	1125	0.00
17	E"	1122	1074	0.00
17	E"	1122	1074	0.00
18	E"	699	669	0.00
18	E"	699	669	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.304	0.000
C2	0.000	0.000	0.826
C3	1.129	-0.652	0.000
C4	-1.129	-0.652	0.000
C5	0.000	0.000	-0.826
H6	0.919	1.876	0.000
H7	-0.919	1.876	0.000
H8	1.166	-1.734	0.000
H9	2.084	-0.143	0.000
H10	-2.084	-0.143	0.000
H11	-1.166	-1.734	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5434	2.2586	2.2586	1.5434	1.0826	1.0826	3.2539	2.5372	2.5372	3.2539
C2	1.5434		1.5434	1.5434	1.6511	2.2465	2.2465	2.2465	2.2465	2.2465	2.2465
C3	2.2586	1.5434		2.2586	1.5434	2.5372	3.2539	1.0826	1.0826	3.2539	2.5372
C4	2.2586	1.5434	2.2586		1.5434	3.2539	2.5372	2.5372	3.2539	1.0826	1.0826
C5	1.5434	1.6511	1.5434	1.5434		2.2465	2.2465	2.2465	2.2465	2.2465	2.2465
H6	1.0826	2.2465	2.5372	3.2539	2.2465		1.8377	3.6189	2.3313	3.6189	4.1690
H7	1.0826	2.2465	3.2539	2.5372	2.2465	1.8377		4.1690	3.6189	2.3313	3.6189
H8	3.2539	2.2465	1.0826	2.5372	2.2465	3.6189	4.1690		1.8377	3.6189	2.3313
H9	2.5372	2.2465	1.0826	3.2539	2.2465	2.3313	3.6189	1.8377		4.1690	3.6189
H10	2.5372	2.2465	3.2539	1.0826	2.2465	3.6189	2.3313	3.6189	4.1690		1.8377
H11	3.2539	2.2465	2.5372	1.0826	2.2465	4.1690	3.6189	2.3313	3.6189	1.8377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.061	C1	C2	C4	94.061
C1	C2	C5	57.663	C1	C5	C2	57.663
C1	C5	C3	94.061	C1	C5	C4	94.061
C2	C1	C5	64.675	C2	C1	H6	116.538
C2	C1	H7	116.538	C2	C3	C5	64.675
C2	C3	H8	116.538	C2	C3	H9	116.538
C2	C4	C5	64.675	C2	C4	H10	116.538
C2	C4	H11	116.538	C3	C2	C4	94.061
C3	C2	C5	57.663	C3	C5	C4	94.061
C4	C2	C5	57.663	C5	C1	H6	116.538
C5	C1	H7	116.538	C5	C3	H8	116.538
C5	C3	H9	116.538	C5	C4	H10	116.538
C5	C4	H11	116.538	H6	C1	H7	116.152
H8	C3	H9	116.151	H10	C4	H11	116.151

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B1B95/3-21G

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	-0.399
2	C	-0.129
3	C	-0.399
4	C	-0.399
5	C	-0.129
6	H	0.242
7	H	0.242
8	H	0.242
9	H	0.242
10	H	0.242
11	H	0.242

<r²>	84.122
(<r²>)^1/2	9.172

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₅H₆ (Propellane)