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	hartrees
Energy at 0K	-155.913407
Energy at 298.15K	-155.919742
HF Energy	-155.913407
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3286	3145	2.10
2	A₁	3202	3065	22.52
3	A₁	3085	2953	54.52
4	A₁	1531	1466	0.14
5	A₁	1297	1242	2.65
6	A₁	1110	1062	0.25
7	A₁	880	842	0.03
8	A₁	700	670	6.19
9	A₁	438	420	1.07
10	A₂	1186	1135	0.00
11	A₂	1064	1019	0.00
12	A₂	925	885	0.00
13	A₂	864	827	0.00
14	B₁	3273	3133	3.49
15	B₁	1171	1121	12.99
16	B₁	1116	1068	13.29
17	B₁	1005	962	4.91
18	B₁	751	719	75.81
19	B₂	3204	3067	13.77
20	B₂	3090	2958	46.01
21	B₂	1491	1427	0.06
22	B₂	1329	1272	0.17
23	B₂	1104	1057	0.78
24	B₂	947	907	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.746	0.000	-0.319
C2	-0.746	0.000	-0.319
C3	0.000	1.137	0.315
C4	0.000	-1.137	0.315
H5	1.431	0.000	-1.159
H6	-1.431	0.000	-1.159
H7	0.000	2.087	-0.223
H8	0.000	-2.087	-0.223
H9	0.000	1.233	1.407
H10	0.000	-1.233	1.407

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4922	1.5004	1.5004	1.0838	2.3336	2.2183	2.2183	2.2493	2.2493
C2	1.4922		1.5004	1.5004	2.3336	1.0838	2.2183	2.2183	2.2493	2.2493
C3	1.5004	1.5004		2.2732	2.3481	2.3481	1.0920	3.2681	1.0966	2.6094
C4	1.5004	1.5004	2.2732		2.3481	2.3481	3.2681	1.0920	2.6094	1.0966
H5	1.0838	2.3336	2.3481	2.3481		2.8623	2.6981	2.6981	3.1869	3.1869
H6	2.3336	1.0838	2.3481	2.3481	2.8623		2.6981	2.6981	3.1869	3.1869
H7	2.2183	2.2183	1.0920	3.2681	2.6981	2.6981		4.1737	1.8404	3.6988
H8	2.2183	2.2183	3.2681	1.0920	2.6981	2.6981	4.1737		3.6988	1.8404
H9	2.2493	2.2493	1.0966	2.6094	3.1869	3.1869	1.8404	3.6988		2.4664
H10	2.2493	2.2493	2.6094	1.0966	3.1869	3.1869	3.6988	1.8404	2.4664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.180	C1	C2	C4	60.180
C1	C2	H6	129.204	C1	C3	C2	59.640
C1	C3	H7	116.794	C1	C3	H9	119.208
C1	C4	C2	59.640	C1	C4	H8	116.794
C1	C4	H10	119.208	C2	C1	C3	60.180
C2	C1	C4	60.180	C2	C1	H5	129.204
C2	C3	H7	116.794	C2	C3	H9	119.208
C2	C4	H8	116.794	C2	C4	H10	119.208
C3	C1	C4	98.496	C3	C1	H5	129.943
C3	C2	C4	98.496	C3	C2	H6	129.943
C4	C1	H5	129.943	C4	C2	H6	129.943
H7	C3	H9	114.471	H8	C4	H10	114.471

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

using model chemistry: wB97X-D/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	0.735
2	C	0.735
3	C	0.773
4	C	0.773
5	H	-0.549
6	H	-0.549
7	H	-0.496
8	H	-0.496
9	H	-0.464
10	H	-0.464

<r²>	62.838
(<r²>)^1/2	7.927

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

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

States and conformations

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