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	hartrees
Energy at 0K	-155.765312
Energy at 298.15K	-155.771501
HF Energy	-155.765312
Nuclear repulsion energy	115.788070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3138	6.18
2	A₁	3090	3058	25.75
3	A₁	2981	2950	71.48
4	A₁	1490	1474	0.38
5	A₁	1272	1259	2.45
6	A₁	1083	1071	0.06
7	A₁	855	846	0.32
8	A₁	643	636	6.22
9	A₁	401	397	1.45
10	A₂	1146	1134	0.00
11	A₂	1040	1029	0.00
12	A₂	907	898	0.00
13	A₂	840	832	0.00
14	B₁	3157	3124	9.95
15	B₁	1143	1131	9.89
16	B₁	1099	1087	20.38
17	B₁	965	955	2.29
18	B₁	738	730	75.32
19	B₂	3093	3060	20.37
20	B₂	2983	2952	54.11
21	B₂	1451	1436	0.00
22	B₂	1289	1276	0.01
23	B₂	1086	1075	0.57
24	B₂	927	917	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.753	0.000	-0.313
C2	-0.753	0.000	-0.313
C3	0.000	1.140	0.312
C4	0.000	-1.140	0.312
H5	1.420	0.000	-1.172
H6	-1.420	0.000	-1.172
H7	0.000	2.092	-0.229
H8	0.000	-2.092	-0.229
H9	0.000	1.246	1.407
H10	0.000	-1.246	1.407

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5064	1.5022	1.5022	1.0874	2.3370	2.2253	2.2253	2.2538	2.2538
C2	1.5064		1.5022	1.5022	2.3370	1.0874	2.2253	2.2253	2.2538	2.2538
C3	1.5022	1.5022		2.2797	2.3488	2.3488	1.0955	3.2771	1.1008	2.6256
C4	1.5022	1.5022	2.2797		2.3488	2.3488	3.2771	1.0955	2.6256	1.1008
H5	1.0874	2.3370	2.3488	2.3488		2.8405	2.6986	2.6986	3.1971	3.1971
H6	2.3370	1.0874	2.3488	2.3488	2.8405		2.6986	2.6986	3.1971	3.1971
H7	2.2253	2.2253	1.0955	3.2771	2.6986	2.6986		4.1846	1.8426	3.7182
H8	2.2253	2.2253	3.2771	1.0955	2.6986	2.6986	4.1846		3.7182	1.8426
H9	2.2538	2.2538	1.1008	2.6256	3.1971	3.1971	1.8426	3.7182		2.4924
H10	2.2538	2.2538	2.6256	1.1008	3.1971	3.1971	3.7182	1.8426	2.4924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.908	C1	C2	C4	59.908
C1	C2	H6	127.840	C1	C3	C2	60.183
C1	C3	H7	117.019	C1	C3	H9	119.155
C1	C4	C2	60.183	C1	C4	H8	117.019
C1	C4	H10	119.155	C2	C1	C3	59.908
C2	C1	C4	59.908	C2	C1	H5	127.840
C2	C3	H7	117.019	C2	C3	H9	119.155
C2	C4	H8	117.019	C2	C4	H10	119.155
C3	C1	C4	98.712	C3	C1	H5	129.490
C3	C2	C4	98.712	C3	C2	H6	129.490
C4	C1	H5	129.490	C4	C2	H6	129.490
H7	C3	H9	114.060	H8	C4	H10	114.060

All results from a given calculation for C₄H₆ (Bicyclo[1.1.0]butane)

using model chemistry: PBEPBE/6-311G*

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	-0.189
2	C	-0.189
3	C	-0.430
4	C	-0.430
5	H	0.202
6	H	0.202
7	H	0.214
8	H	0.214
9	H	0.204
10	H	0.204

<r²>	63.146
(<r²>)^1/2	7.946

All results from a given calculation for C4H6 (Bicyclo[1.1.0]butane)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₄H₆ (Bicyclo[1.1.0]butane)