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	hartrees
Energy at 0K	-228.229511
Energy at 298.15K	-228.236156
Nuclear repulsion energy	164.735712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3101	0.30
2	A'	3481	3074	0.04
3	A'	3392	2995	0.38
4	A'	3363	2970	2.15
5	A'	1961	1732	51.21
6	A'	1659	1465	0.30
7	A'	1621	1431	0.32
8	A'	1384	1222	0.65
9	A'	1311	1158	0.16
10	A'	1152	1017	1.21
11	A'	1073	947	0.21
12	A'	912	805	0.33
13	A'	800	706	5.34
14	A'	713	629	0.01
15	A'	412	364	0.00
16	A'	72	63	1.57
17	A"	3481	3074	0.00
18	A"	3360	2967	2.41
19	A"	1612	1423	6.67
20	A"	1410	1245	2.87
21	A"	1327	1172	0.00
22	A"	1320	1165	1.51
23	A"	1140	1007	70.96
24	A"	1067	942	2.41
25	A"	1061	937	0.00
26	A"	742	655	0.00
27	A"	472	417	4.70

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	1.928	0.000
C2	0.000	0.691	0.000
C3	0.000	-0.402	1.122
C4	0.000	-0.402	-1.122
C5	-0.000	-1.488	0.000
H6	-0.894	-2.127	0.000
H7	0.894	-2.127	0.000
H8	0.895	-0.392	1.763
H9	0.895	-0.392	-1.763
H10	-0.895	-0.392	1.763
H11	-0.895	-0.392	-1.763

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2370	2.5865	2.5865	3.4169	4.1526	4.1530	3.0483	3.0483	3.0482	3.0482
C2	1.2370		1.5667	1.5667	2.1799	2.9567	2.9569	2.2543	2.2543	2.2543	2.2543
C3	2.5865	1.5667		2.2436	1.5616	2.2433	2.2434	1.1011	3.0204	1.1011	3.0203
C4	2.5865	1.5667	2.2436		1.5616	2.2433	2.2434	3.0204	1.1011	3.0203	1.1011
C5	3.4169	2.1799	1.5616	1.5616		1.0985	1.0985	2.2610	2.2610	2.2609	2.2609
H6	4.1526	2.9567	2.2433	2.2433	1.0985		1.7877	3.0528	3.0528	2.4735	2.4735
H7	4.1530	2.9569	2.2434	2.2434	1.0985	1.7877		2.4738	2.4738	3.0528	3.0528
H8	3.0483	2.2543	1.1011	3.0204	2.2610	3.0528	2.4738		3.5257	1.7903	3.9542
H9	3.0483	2.2543	3.0204	1.1011	2.2610	3.0528	2.4738	3.5257		3.9542	1.7903
H10	3.0482	2.2543	1.1011	3.0203	2.2609	2.4735	3.0528	1.7903	3.9542		3.5256
H11	3.0482	2.2543	3.0203	1.1011	2.2609	2.4735	3.0528	3.9542	1.7903	3.5256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	134.270	O1	C2	C4	134.270
C2	C3	C5	88.349	C2	C3	H8	114.217
C2	C3	H10	114.219	C2	C4	C5	88.349
C2	C4	H9	114.217	C2	C4	H11	114.219
C3	C2	C4	91.459	C3	C5	C4	91.843
C3	C5	H6	113.847	C3	C5	H7	113.857
C4	C5	H6	113.847	C4	C5	H7	113.857
C5	C3	H8	115.146	C5	C3	H10	115.139
C5	C4	H9	115.146	C5	C4	H11	115.139
H6	C5	H7	108.916	H8	C3	H10	108.781
H9	C4	H11	108.781

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B1B95/STO-3G

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	O	-0.176
2	C	0.162
3	C	-0.169
4	C	-0.169
5	C	-0.145
6	H	0.078
7	H	0.078
8	H	0.085
9	H	0.085
10	H	0.085
11	H	0.085

<r²>	107.639
(<r²>)^1/2	10.375

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)