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	hartrees
Energy at 0K	-155.964348
Energy at 298.15K	-155.970713
HF Energy	-155.964348
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3276	1.41
2	A₁	3193	3193	20.78
3	A₁	3083	3083	53.06
4	A₁	1545	1545	0.20
5	A₁	1305	1305	2.52
6	A₁	1123	1123	0.21
7	A₁	892	892	0.07
8	A₁	714	714	6.65
9	A₁	447	447	1.03
10	A₂	1198	1198	0.00
11	A₂	1074	1074	0.00
12	A₂	936	936	0.00
13	A₂	865	865	0.00
14	B₁	3264	3264	2.79
15	B₁	1180	1180	13.60
16	B₁	1126	1126	14.19
17	B₁	1020	1020	5.33
18	B₁	759	759	72.08
19	B₂	3194	3194	12.02
20	B₂	3089	3089	42.04
21	B₂	1507	1507	0.08
22	B₂	1334	1334	0.13
23	B₂	1112	1112	0.98
24	B₂	964	964	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	0.000	-0.321
C2	-0.738	0.000	-0.321
C3	0.000	1.130	0.315
C4	0.000	-1.130	0.315
H5	1.427	0.000	-1.146
H6	-1.427	0.000	-1.146
H7	0.000	2.075	-0.216
H8	0.000	-2.075	-0.216
H9	0.000	1.221	1.399
H10	0.000	-1.221	1.399

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4765	1.4919	1.4919	1.0748	2.3169	2.2047	2.2047	2.2346	2.2346
C2	1.4765		1.4919	1.4919	2.3169	1.0748	2.2047	2.2047	2.2346	2.2346
C3	1.4919	1.4919		2.2603	2.3336	2.3336	1.0833	3.2485	1.0881	2.5895
C4	1.4919	1.4919	2.2603		2.3336	2.3336	3.2485	1.0833	2.5895	1.0881
H5	1.0748	2.3169	2.3336	2.3336		2.8533	2.6844	2.6844	3.1628	3.1628
H6	2.3169	1.0748	2.3336	2.3336	2.8533		2.6844	2.6844	3.1628	3.1628
H7	2.2047	2.2047	1.0833	3.2485	2.6844	2.6844		4.1496	1.8261	3.6704
H8	2.2047	2.2047	3.2485	1.0833	2.6844	2.6844	4.1496		3.6704	1.8261
H9	2.2346	2.2346	1.0881	2.5895	3.1628	3.1628	1.8261	3.6704		2.4428
H10	2.2346	2.2346	2.5895	1.0881	3.1628	3.1628	3.6704	1.8261	2.4428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.341	C1	C2	C4	60.341
C1	C2	H6	129.829	C1	C3	C2	59.319
C1	C3	H7	116.884	C1	C3	H9	119.198
C1	C4	C2	59.319	C1	C4	H8	116.884
C1	C4	H10	119.198	C2	C1	C3	60.341
C2	C1	C4	60.341	C2	C1	H5	129.829
C2	C3	H7	116.884	C2	C3	H9	119.198
C2	C4	H8	116.884	C2	C4	H10	119.198
C3	C1	C4	98.493	C3	C1	H5	130.085
C3	C2	C4	98.493	C3	C2	H6	130.085
C4	C1	H5	130.085	C4	C2	H6	130.085
H7	C3	H9	114.492	H8	C4	H10	114.492

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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	-0.221
2	C	-0.221
3	C	-0.057
4	C	-0.057
5	H	0.122
6	H	0.122
7	H	0.150
8	H	0.150
9	H	0.007
10	H	0.007

<r²>	62.136
(<r²>)^1/2	7.883

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

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

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