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	hartrees
Energy at 0K	-155.076947
Energy at 298.15K	-155.083291
HF Energy	-155.076947
Nuclear repulsion energy	115.181346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3307	3191	1.21
2	A₁	3205	3093	22.22
3	A₁	3107	2998	34.98
4	A₁	1561	1506	0.86
5	A₁	1259	1215	1.09
6	A₁	1109	1070	0.10
7	A₁	844	815	0.77
8	A₁	792	764	16.04
9	A₁	447	431	2.44
10	A₂	1200	1158	0.00
11	A₂	1112	1073	0.00
12	A₂	955	922	0.00
13	A₂	800	772	0.00
14	B₁	3290	3174	1.62
15	B₁	1171	1130	28.93
16	B₁	1166	1125	14.05
17	B₁	1023	987	1.55
18	B₁	736	711	55.61
19	B₂	3207	3094	8.28
20	B₂	3109	3000	29.56
21	B₂	1530	1477	0.08
22	B₂	1289	1244	0.03
23	B₂	1078	1040	1.13
24	B₂	957	923	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.754	0.000	-0.338
C2	-0.754	0.000	-0.338
C3	0.000	1.144	0.324
C4	0.000	-1.144	0.324
H5	1.488	0.000	-1.122
H6	-1.488	0.000	-1.122
H7	0.000	2.092	-0.205
H8	0.000	-2.092	-0.205
H9	0.000	1.218	1.410
H10	0.000	-1.218	1.410

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5084	1.5218	1.5218	1.0738	2.3750	2.2281	2.2281	2.2604	2.2604
C2	1.5084		1.5218	1.5218	2.3750	1.0738	2.2281	2.2281	2.2604	2.2604
C3	1.5218	1.5218		2.2879	2.3693	2.3693	1.0862	3.2793	1.0888	2.5999
C4	1.5218	1.5218	2.2879		2.3693	2.3693	3.2793	1.0862	2.5999	1.0888
H5	1.0738	2.3750	2.3693	2.3693		2.9751	2.7261	2.7261	3.1798	3.1798
H6	2.3750	1.0738	2.3693	2.3693	2.9751		2.7261	2.7261	3.1798	3.1798
H7	2.2281	2.2281	1.0862	3.2793	2.7261	2.7261		4.1847	1.8371	3.6837
H8	2.2281	2.2281	3.2793	1.0862	2.7261	2.7261	4.1847		3.6837	1.8371
H9	2.2604	2.2604	1.0888	2.5999	3.1798	3.1798	1.8371	3.6837		2.4363
H10	2.2604	2.2604	2.5999	1.0888	3.1798	3.1798	3.6837	1.8371	2.4363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.289	C1	C2	C4	60.289
C1	C2	H6	133.076	C1	C3	C2	59.422
C1	C3	H7	116.380	C1	C3	H9	119.032
C1	C4	C2	59.422	C1	C4	H8	116.380
C1	C4	H10	119.032	C2	C1	C3	60.289
C2	C1	C4	60.289	C2	C1	H5	133.076
C2	C3	H7	116.380	C2	C3	H9	119.032
C2	C4	H8	116.380	C2	C4	H10	119.032
C3	C1	C4	97.478	C3	C1	H5	131.017
C3	C2	C4	97.478	C3	C2	H6	131.017
C4	C1	H5	131.017	C4	C2	H6	131.017
H7	C3	H9	115.262	H8	C4	H10	115.262

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

using model chemistry: B3LYPultrafine/3-21G

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	-0.258
2	C	-0.258
3	C	-0.311
4	C	-0.311
5	H	0.180
6	H	0.180
7	H	0.198
8	H	0.198
9	H	0.191
10	H	0.191

<r²>	63.432
(<r²>)^1/2	7.964

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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