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	hartrees
Energy at 0K	-155.925994
Energy at 298.15K	-155.932332
HF Energy	-155.925994
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3266	4.57
2	A₁	3187	3187	27.44
3	A₁	3079	3079	63.22
4	A₁	1554	1554	0.36
5	A₁	1306	1306	2.35
6	A₁	1124	1124	0.10
7	A₁	879	879	0.18
8	A₁	696	696	7.45
9	A₁	438	438	1.58
10	A₂	1199	1199	0.00
11	A₂	1080	1080	0.00
12	A₂	937	937	0.00
13	A₂	872	872	0.00
14	B₁	3253	3253	7.64
15	B₁	1188	1188	13.85
16	B₁	1133	1133	15.95
17	B₁	1016	1016	4.14
18	B₁	759	759	82.33
19	B₂	3189	3189	18.65
20	B₂	3083	3083	51.14
21	B₂	1516	1516	0.03
22	B₂	1338	1338	0.02
23	B₂	1118	1118	0.77
24	B₂	965	965	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.745	0.000	-0.317
C2	-0.745	0.000	-0.317
C3	0.000	1.134	0.313
C4	0.000	-1.134	0.313
H5	1.421	0.000	-1.157
H6	-1.421	0.000	-1.157
H7	0.000	2.080	-0.222
H8	0.000	-2.080	-0.222
H9	0.000	1.235	1.400
H10	0.000	-1.235	1.400

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4893	1.4957	1.4957	1.0787	2.3228	2.2112	2.2112	2.2424	2.2424
C2	1.4893		1.4957	1.4957	2.3228	1.0787	2.2112	2.2112	2.2424	2.2424
C3	1.4957	1.4957		2.2678	2.3381	2.3381	1.0871	3.2582	1.0918	2.6066
C4	1.4957	1.4957	2.2678		2.3381	2.3381	3.2582	1.0871	2.6066	1.0918
H5	1.0787	2.3228	2.3381	2.3381		2.8413	2.6867	2.6867	3.1758	3.1758
H6	2.3228	1.0787	2.3381	2.3381	2.8413		2.6867	2.6867	3.1758	3.1758
H7	2.2112	2.2112	1.0871	3.2582	2.6867	2.6867		4.1599	1.8294	3.6910
H8	2.2112	2.2112	3.2582	1.0871	2.6867	2.6867	4.1599		3.6910	1.8294
H9	2.2424	2.2424	1.0918	2.6066	3.1758	3.1758	1.8294	3.6910		2.4704
H10	2.2424	2.2424	2.6066	1.0918	3.1758	3.1758	3.6910	1.8294	2.4704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.141	C1	C2	C4	60.141
C1	C2	H6	128.806	C1	C3	C2	59.719
C1	C3	H7	116.886	C1	C3	H9	119.321
C1	C4	C2	59.719	C1	C4	H8	116.886
C1	C4	H10	119.321	C2	C1	C3	60.141
C2	C1	C4	60.141	C2	C1	H5	128.806
C2	C3	H7	116.886	C2	C3	H9	119.321
C2	C4	H8	116.886	C2	C4	H10	119.321
C3	C1	C4	98.596	C3	C1	H5	129.808
C3	C2	C4	98.596	C3	C2	H6	129.808
C4	C1	H5	129.808	C4	C2	H6	129.808
H7	C3	H9	114.192	H8	C4	H10	114.192

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

using model chemistry: wB97X-D/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	-0.216
2	C	-0.216
3	C	-0.432
4	C	-0.432
5	H	0.217
6	H	0.217
7	H	0.222
8	H	0.222
9	H	0.210
10	H	0.210

<r²>	62.447
(<r²>)^1/2	7.902

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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