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	hartrees
Energy at 0K	-154.231038
Energy at 298.15K	-154.237216
Nuclear repulsion energy	112.537056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3135	10.59
2	A₁	3015	2966	17.83
3	A₁	1594	1568	0.04
4	A₁	1459	1436	3.66
5	A₁	1171	1152	8.45
6	A₁	1109	1090	0.11
7	A₁	987	971	0.85
8	A₁	879	864	2.09
9	A₂	3062	3012	0.00
10	A₂	1148	1129	0.00
11	A₂	1006	989	0.00
12	A₂	923	908	0.00
13	A₂	315	309	0.00
14	B₁	3077	3026	19.71
15	B₁	1092	1074	2.29
16	B₁	854	840	18.14
17	B₁	640	630	68.12
18	B₂	3150	3099	4.26
19	B₂	3010	2960	18.95
20	B₂	1442	1418	5.09
21	B₂	1276	1255	13.39
22	B₂	1211	1191	17.51
23	B₂	884	870	12.03
24	B₂	870	855	3.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.674	0.817
C2	0.000	-0.674	0.817
C3	0.000	0.790	-0.703
C4	0.000	-0.790	-0.703
H5	0.000	1.428	1.604
H6	0.000	-1.428	1.604
H7	0.904	1.243	-1.146
H8	-0.904	-1.243	-1.146
H9	-0.904	1.243	-1.146
H10	0.904	-1.243	-1.146

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3473	1.5242	2.1101	1.0903	2.2444	2.2344	2.8880	2.2344	2.8880
C2	1.3473		2.1101	1.5242	2.2444	1.0903	2.8880	2.2344	2.8880	2.2344
C3	1.5242	2.1101		1.5804	2.3934	3.2004	1.1034	2.2682	1.1034	2.2682
C4	2.1101	1.5242	1.5804		3.2004	2.3934	2.2682	1.1034	2.2682	1.1034
H5	1.0903	2.2444	2.3934	3.2004		2.8564	2.9004	3.9384	2.9004	3.9384
H6	2.2444	1.0903	3.2004	2.3934	2.8564		3.9384	2.9004	3.9384	2.9004
H7	2.2344	2.8880	1.1034	2.2682	2.9004	3.9384		3.0728	1.8073	2.4851
H8	2.8880	2.2344	2.2682	1.1034	3.9384	2.9004	3.0728		2.4851	1.8073
H9	2.2344	2.8880	1.1034	2.2682	2.9004	3.9384	1.8073	2.4851		3.0728
H10	2.8880	2.2344	2.2682	1.1034	3.9384	2.9004	2.4851	1.8073	3.0728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.384	C1	C2	H6	133.792
C1	C3	C4	85.616	C1	C3	H7	115.571
C1	C3	H9	115.571	C2	C1	C3	94.384
C2	C1	H5	133.792	C2	C4	C3	85.616
C2	C4	H8	115.571	C2	C4	H10	115.571
C3	C1	H5	131.823	C3	C4	H8	114.203
C3	C4	H10	114.203	C4	C2	H6	131.823
C4	C3	H7	114.203	C4	C3	H9	114.203
H7	C3	H9	109.968	H8	C4	H10	109.968

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: LSDA/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	-0.182
2	C	-0.182
3	C	-0.452
4	C	-0.452
5	H	0.186
6	H	0.186
7	H	0.224
8	H	0.224
9	H	0.224
10	H	0.224

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: LSDA/3-21G

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)