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	hartrees
Energy at 0K	-303.433796
Energy at 298.15K	-303.438642
Nuclear repulsion energy	214.371811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3290	3162	0.21
2	A	3201	3076	1.85
3	A	3176	3053	0.01
4	A	3113	2993	1.00
5	A	1967	1890	223.74
6	A	1785	1716	275.43
7	A	1478	1420	8.39
8	A	1467	1410	10.25
9	A	1247	1199	26.89
10	A	1230	1183	42.22
11	A	1167	1122	0.10
12	A	982	944	100.79
13	A	976	938	19.65
14	A	954	917	5.03
15	A	912	877	72.31
16	A	861	828	124.71
17	A	780	749	70.83
18	A	736	708	0.21
19	A	668	642	0.79
20	A	521	501	3.03
21	A	519	499	3.39
22	A	458	440	7.27
23	A	312	300	0.39
24	A	144	138	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	-2.285	-0.140	-0.000
H2	-2.722	-1.132	-0.000
H3	-2.946	0.717	-0.001
O4	0.045	-1.008	0.000
C5	1.077	0.010	-0.000
O6	2.264	-0.161	-0.000
C7	0.035	1.149	0.000
H8	0.057	1.765	-0.902
H9	0.057	1.764	0.904
C10	-0.979	0.021	-0.000

	C1	H2	H3	O4	C5	O6	C7	H8	H9	C10
C1		1.0831	1.0831	2.4857	3.3650	4.5486	2.6541	3.1514	3.1514	1.3164
H2	1.0831		1.8626	2.7688	3.9660	5.0787	3.5775	4.1142	4.1140	2.0897
H3	1.0831	1.8626		3.4526	4.0847	5.2833	3.0123	3.3065	3.3068	2.0873
O4	2.4857	2.7688	3.4526		1.4493	2.3750	2.1564	2.9161	2.9153	1.4509
C5	3.3650	3.9660	4.0847	1.4493		1.1991	1.5434	2.2214	2.2212	2.0552
O6	4.5486	5.0787	5.2833	2.3750	1.1991		2.5848	3.0644	3.0644	3.2471
C7	2.6541	3.5775	3.0123	2.1564	1.5434	2.5848		1.0933	1.0934	1.5161
H8	3.1514	4.1142	3.3065	2.9161	2.2214	3.0644	1.0933		1.8061	2.2201
H9	3.1514	4.1140	3.3068	2.9153	2.2212	3.0644	1.0934	1.8061		2.2199
C10	1.3164	2.0897	2.0873	1.4509	2.0552	3.2471	1.5161	2.2201	2.2199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	O4	127.791	C1	C10	C7	139.002
H2	C1	H3	118.602	H2	C1	C10	120.820
H3	C1	C10	120.578	O4	C5	O6	127.226
O4	C5	C7	92.143	O4	C10	C7	93.208
C5	O4	C10	90.251	C5	C7	H8	113.711
C5	C7	H9	113.692	C5	C7	C10	84.398
O6	C5	C7	140.631	H8	C7	H9	111.368
H8	C7	C10	115.644	H9	C7	C10	115.623

All results from a given calculation for C₄H₄O₂ (2-Oxetanone, 4-methylene-)

using model chemistry: B3PW91/3-21G

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	-0.528
2	H	0.245
3	H	0.229
4	O	-0.471
5	C	0.663
6	O	-0.450
7	C	-0.604
8	H	0.288
9	H	0.288
10	C	0.339

	x	y	z	Total
	-2.502	2.656	0.001	3.649
CHELPG
AIM
ESP

<r²>	148.841
(<r²>)^1/2	12.200

All results from a given calculation for C4H4O2 (2-Oxetanone, 4-methylene-)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₄H₄O₂ (2-Oxetanone, 4-methylene-)