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	hartrees
Energy at 0K	-154.955217
Energy at 298.15K	-154.961677
HF Energy	-154.955217
Nuclear repulsion energy	113.990683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3352	3032	18.99
2	A₁	3179	2876	65.33
3	A₁	1766	1598	2.83
4	A₁	1617	1463	0.03
5	A₁	1347	1219	0.96
6	A₁	1215	1099	0.26
7	A₁	1063	962	0.59
8	A₁	951	861	1.21
9	A₂	3202	2897	0.00
10	A₂	1280	1158	0.00
11	A₂	1144	1035	0.00
12	A₂	1051	951	0.00
13	A₂	349	316	0.00
14	B₁	3219	2912	73.19
15	B₁	1198	1083	11.63
16	B₁	942	852	24.09
17	B₁	718	649	49.94
18	B₂	3319	3002	16.74
19	B₂	3170	2867	65.46
20	B₂	1593	1441	0.03
21	B₂	1446	1308	15.55
22	B₂	1358	1228	2.50
23	B₂	957	865	15.51
24	B₂	932	843	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.660	0.811
C2	0.000	-0.660	0.811
C3	0.000	0.780	-0.698
C4	0.000	-0.780	-0.698
H5	0.000	1.396	1.592
H6	0.000	-1.396	1.592
H7	0.880	1.237	-1.134
H8	-0.880	-1.237	-1.134
H9	-0.880	1.237	-1.134
H10	0.880	-1.237	-1.134

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3203	1.5135	2.0859	1.0733	2.1993	2.2114	2.8559	2.2114	2.8559
C2	1.3203		2.0859	1.5135	2.1993	1.0733	2.8559	2.2114	2.8559	2.2114
C3	1.5135	2.0859		1.5605	2.3717	3.1592	1.0834	2.2436	1.0834	2.2436
C4	2.0859	1.5135	1.5605		3.1592	2.3717	2.2436	1.0834	2.2436	1.0834
H5	1.0733	2.1993	2.3717	3.1592		2.7911	2.8696	3.8909	2.8696	3.8909
H6	2.1993	1.0733	3.1592	2.3717	2.7911		3.8909	2.8696	3.8909	2.8696
H7	2.2114	2.8559	1.0834	2.2436	2.8696	3.8909		3.0363	1.7608	2.4736
H8	2.8559	2.2114	2.2436	1.0834	3.8909	2.8696	3.0363		2.4736	1.7608
H9	2.2114	2.8559	1.0834	2.2436	2.8696	3.8909	1.7608	2.4736		3.0363
H10	2.8559	2.2114	2.2436	1.0834	3.8909	2.8696	2.4736	1.7608	3.0363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.553	C1	C2	H6	133.250
C1	C3	C4	85.447	C1	C3	H7	115.771
C1	C3	H9	115.771	C2	C1	C3	94.553
C2	C1	H5	133.250	C2	C4	C3	85.447
C2	C4	H8	115.771	C2	C4	H10	115.771
C3	C1	H5	132.197	C3	C4	H8	114.922
C3	C4	H10	114.922	C4	C2	H6	132.197
C4	C3	H7	114.922	C4	C3	H9	114.922
H7	C3	H9	108.706	H8	C4	H10	108.706

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: HF/daug-cc-pVTZ

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	-0.676
2	C	-0.676
3	C	-0.990
4	C	-0.990
5	H	0.826
6	H	0.826
7	H	0.420
8	H	0.420
9	H	0.420
10	H	0.420

<r²>	65.317
(<r²>)^1/2	8.082

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)