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	hartrees
Energy at 0K	-155.964305
Energy at 298.15K	-155.970588
HF Energy	-155.964305
Nuclear repulsion energy	115.860604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3152	2.49
2	A₁	3168	3074	23.64
3	A₁	3056	2965	59.91
4	A₁	1520	1475	0.07
5	A₁	1291	1253	2.48
6	A₁	1101	1068	0.20
7	A₁	857	832	0.03
8	A₁	683	663	5.78
9	A₁	424	411	1.10
10	A₂	1171	1136	0.00
11	A₂	1065	1034	0.00
12	A₂	912	885	0.00
13	A₂	846	821	0.00
14	B₁	3235	3139	4.08
15	B₁	1157	1123	13.53
16	B₁	1118	1085	12.80
17	B₁	996	966	4.39
18	B₁	737	715	70.30
19	B₂	3170	3077	14.12
20	B₂	3059	2969	48.41
21	B₂	1479	1435	0.00
22	B₂	1309	1270	0.12
23	B₂	1097	1064	0.57
24	B₂	940	912	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.750	0.000	-0.317
C2	-0.750	0.000	-0.317
C3	0.000	1.140	0.314
C4	0.000	-1.140	0.314
H5	1.433	0.000	-1.160
H6	-1.433	0.000	-1.160
H7	0.000	2.091	-0.226
H8	0.000	-2.091	-0.226
H9	0.000	1.242	1.406
H10	0.000	-1.242	1.406

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4995	1.5034	1.5034	1.0846	2.3394	2.2228	2.2228	2.2527	2.2527
C2	1.4995		1.5034	1.5034	2.3394	1.0846	2.2228	2.2228	2.2527	2.2527
C3	1.5034	1.5034		2.2807	2.3502	2.3502	1.0926	3.2756	1.0973	2.6211
C4	1.5034	1.5034	2.2807		2.3502	2.3502	3.2756	1.0926	2.6211	1.0973
H5	1.0846	2.3394	2.3502	2.3502		2.8651	2.7010	2.7010	3.1905	3.1905
H6	2.3394	1.0846	2.3502	2.3502	2.8651		2.7010	2.7010	3.1905	3.1905
H7	2.2228	2.2228	1.0926	3.2756	2.7010	2.7010		4.1811	1.8392	3.7109
H8	2.2228	2.2228	3.2756	1.0926	2.7010	2.7010	4.1811		3.7109	1.8392
H9	2.2527	2.2527	1.0973	2.6211	3.1905	3.1905	1.8392	3.7109		2.4845
H10	2.2527	2.2527	2.6211	1.0973	3.1905	3.1905	3.7109	1.8392	2.4845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.086	C1	C2	C4	60.086
C1	C2	H6	129.017	C1	C3	C2	59.828
C1	C3	H7	116.910	C1	C3	H9	119.218
C1	C4	C2	59.828	C1	C4	H8	116.910
C1	C4	H10	119.218	C2	C1	C3	60.086
C2	C1	C4	60.086	C2	C1	H5	129.017
C2	C3	H7	116.910	C2	C3	H9	119.218
C2	C4	H8	116.910	C2	C4	H10	119.218
C3	C1	C4	98.664	C3	C1	H5	129.783
C3	C2	C4	98.664	C3	C2	H6	129.783
C4	C1	H5	129.783	C4	C2	H6	129.783
H7	C3	H9	114.249	H8	C4	H10	114.249

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	0.849
2	C	0.849
3	C	1.096
4	C	1.096
5	H	-0.700
6	H	-0.700
7	H	-0.652
8	H	-0.652
9	H	-0.593
10	H	-0.593

<r²>	63.287
(<r²>)^1/2	7.955

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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