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	hartrees
Energy at 0K	-155.481737
Energy at 298.15K	-155.488110
HF Energy	-154.884625
Nuclear repulsion energy	116.351467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3327	3146	1.67
2	A₁	3241	3064	27.21
3	A₁	3139	2967	47.29
4	A₁	1581	1495	0.00
5	A₁	1327	1255	2.23
6	A₁	1136	1074	0.10
7	A₁	883	835	0.10
8	A₁	703	665	6.66
9	A₁	429	405	1.13
10	A₂	1224	1157	0.00
11	A₂	1123	1062	0.00
12	A₂	949	897	0.00
13	A₂	888	839	0.00
14	B₁	3314	3133	3.51
15	B₁	1203	1137	16.19
16	B₁	1172	1108	5.93
17	B₁	1037	981	4.16
18	B₁	774	732	79.29
19	B₂	3242	3065	13.61
20	B₂	3143	2972	41.45
21	B₂	1545	1461	0.50
22	B₂	1363	1288	0.45
23	B₂	1135	1073	0.82
24	B₂	977	924	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.748	0.000	-0.318
C2	-0.748	0.000	-0.318
C3	0.000	1.135	0.314
C4	0.000	-1.135	0.314
H5	1.425	0.000	-1.155
H6	-1.425	0.000	-1.155
H7	0.000	2.080	-0.219
H8	0.000	-2.080	-0.219
H9	0.000	1.232	1.398
H10	0.000	-1.232	1.398

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4962	1.4988	1.4988	1.0763	2.3284	2.2128	2.2128	2.2411	2.2411
C2	1.4962		1.4988	1.4988	2.3284	1.0763	2.2128	2.2128	2.2411	2.2411
C3	1.4988	1.4988		2.2695	2.3398	2.3398	1.0852	3.2587	1.0887	2.6034
C4	1.4988	1.4988	2.2695		2.3398	2.3398	3.2587	1.0852	2.6034	1.0887
H5	1.0763	2.3284	2.3398	2.3398		2.8493	2.6895	2.6895	3.1727	3.1727
H6	2.3284	1.0763	2.3398	2.3398	2.8493		2.6895	2.6895	3.1727	3.1727
H7	2.2128	2.2128	1.0852	3.2587	2.6895	2.6895		4.1604	1.8259	3.6859
H8	2.2128	2.2128	3.2587	1.0852	2.6895	2.6895	4.1604		3.6859	1.8259
H9	2.2411	2.2411	1.0887	2.6034	3.1727	3.1727	1.8259	3.6859		2.4643
H10	2.2411	2.2411	2.6034	1.0887	3.1727	3.1727	3.6859	1.8259	2.4643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.057	C1	C2	C4	60.057
C1	C2	H6	128.946	C1	C3	C2	59.886
C1	C3	H7	116.920	C1	C3	H9	119.179
C1	C4	C2	59.886	C1	C4	H8	116.920
C1	C4	H10	119.179	C2	C1	C3	60.057
C2	C1	C4	60.057	C2	C1	H5	128.946
C2	C3	H7	116.920	C2	C3	H9	119.179
C2	C4	H8	116.920	C2	C4	H10	119.179
C3	C1	C4	98.418	C3	C1	H5	129.909
C3	C2	C4	98.418	C3	C2	H6	129.909
C4	C1	H5	129.909	C4	C2	H6	129.909
H7	C3	H9	114.262	H8	C4	H10	114.262

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

using model chemistry: QCISD/6-31+G**

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

using model chemistry: QCISD/6-31+G**

States and conformations

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