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	hartrees
Energy at 0K	-155.029522
Energy at 298.15K	-155.035773
Nuclear repulsion energy	112.516002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3279	3137	15.98
2	A₁	3104	2970	25.35
3	A₁	1632	1561	0.09
4	A₁	1521	1455	1.35
5	A₁	1218	1165	5.45
6	A₁	1135	1086	0.01
7	A₁	993	950	0.10
8	A₁	872	835	1.78
9	A₂	3151	3014	0.00
10	A₂	1191	1140	0.00
11	A₂	1041	996	0.00
12	A₂	972	930	0.00
13	A₂	315	301	0.00
14	B₁	3167	3029	33.53
15	B₁	1131	1082	4.01
16	B₁	885	847	22.75
17	B₁	674	645	61.01
18	B₂	3241	3101	8.33
19	B₂	3097	2963	28.01
20	B₂	1503	1438	1.57
21	B₂	1317	1260	12.45
22	B₂	1257	1203	14.75
23	B₂	893	854	4.12
24	B₂	875	837	8.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.671	0.821
C2	0.000	-0.671	0.821
C3	0.000	0.795	-0.708
C4	0.000	-0.795	-0.708
H5	0.000	1.416	1.602
H6	0.000	-1.416	1.602
H7	0.897	1.241	-1.142
H8	-0.897	-1.241	-1.142
H9	-0.897	1.241	-1.142
H10	0.897	-1.241	-1.142

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3425	1.5342	2.1184	1.0795	2.2290	2.2324	2.8835	2.2324	2.8835
C2	1.3425		2.1184	1.5342	2.2290	1.0795	2.8835	2.2324	2.8835	2.2324
C3	1.5342	2.1184		1.5894	2.3924	3.1978	1.0919	2.2664	1.0919	2.2664
C4	2.1184	1.5342	1.5894		3.1978	2.3924	2.2664	1.0919	2.2664	1.0919
H5	1.0795	2.2290	2.3924	3.1978		2.8329	2.8924	3.9238	2.8924	3.9238
H6	2.2290	1.0795	3.1978	2.3924	2.8329		3.9238	2.8924	3.9238	2.8924
H7	2.2324	2.8835	1.0919	2.2664	2.8924	3.9238		3.0623	1.7945	2.4815
H8	2.8835	2.2324	2.2664	1.0919	3.9238	2.8924	3.0623		2.4815	1.7945
H9	2.2324	2.8835	1.0919	2.2664	2.8924	3.9238	1.7945	2.4815		3.0623
H10	2.8835	2.2324	2.2664	1.0919	3.9238	2.8924	2.4815	1.7945	3.0623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.616	C1	C2	H6	133.658
C1	C3	C4	85.384	C1	C3	H7	115.404
C1	C3	H9	115.404	C2	C1	C3	94.616
C2	C1	H5	133.658	C2	C4	C3	85.384
C2	C4	H8	115.404	C2	C4	H10	115.404
C3	C1	H5	131.726	C3	C4	H8	114.110
C3	C4	H10	114.110	C4	C2	H6	131.726
C4	C3	H7	114.110	C4	C3	H9	114.110
H7	C3	H9	110.512	H8	C4	H10	110.512

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: B1B95/3-21G

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	-0.195
2	C	-0.195
3	C	-0.435
4	C	-0.435
5	H	0.190
6	H	0.190
7	H	0.220
8	H	0.220
9	H	0.220
10	H	0.220

<r²>	66.215
(<r²>)^1/2	8.137

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)