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	hartrees
Energy at 0K	-305.194444
Energy at 298.15K	-305.199321
Nuclear repulsion energy	218.047917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	3147	1.52
2	A	3176	3058	0.04
3	A	3148	3031	1.14
4	A	3093	2977	2.78
5	A	1983	1909	397.01
6	A	1782	1716	295.05
7	A	1450	1396	14.48
8	A	1420	1367	3.81
9	A	1285	1237	96.19
10	A	1213	1168	1.49
11	A	1129	1087	1.13
12	A	1033	994	142.98
13	A	1002	964	15.35
14	A	989	952	4.77
15	A	914	880	163.00
16	A	850	818	65.40
17	A	828	797	16.35
18	A	737	710	0.23
19	A	682	656	0.67
20	A	534	514	3.35
21	A	516	496	4.30
22	A	461	444	6.05
23	A	319	307	0.62
24	A	134	129	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-2.256	-0.155	-0.000
H2	-2.680	-1.152	-0.000
H3	-2.927	0.694	-0.000
O4	0.042	-0.964	0.000
C5	1.050	-0.004	0.000
O6	2.217	-0.186	-0.000
C7	0.052	1.149	0.000
H8	0.086	1.775	-0.894
H9	0.086	1.775	0.894
C10	-0.950	0.029	0.000

	C1	H2	H3	O4	C5	O6	C7	H8	H9	C10
C1		1.0833	1.0826	2.4363	3.3091	4.4728	2.6509	3.1637	3.1636	1.3186
H2	1.0833		1.8629	2.7280	3.9020	4.9906	3.5716	4.1250	4.1248	2.0940
H3	1.0826	1.8629		3.4011	4.0377	5.2188	3.0138	3.3235	3.3236	2.0860
O4	2.4363	2.7280	3.4011		1.3921	2.3097	2.1134	2.8820	2.8816	1.4038
C5	3.3091	3.9020	4.0377	1.3921		1.1812	1.5246	2.2119	2.2116	2.0002
O6	4.4728	4.9906	5.2188	2.3097	1.1812		2.5434	3.0308	3.0308	3.1742
C7	2.6509	3.5716	3.0138	2.1134	1.5246	2.5434		1.0917	1.0917	1.5032
H8	3.1637	4.1250	3.3235	2.8820	2.2119	3.0308	1.0917		1.7874	2.2187
H9	3.1636	4.1248	3.3236	2.8816	2.2116	3.0308	1.0917	1.7874		2.2184
C10	1.3186	2.0940	2.0860	1.4038	2.0002	3.1742	1.5032	2.2187	2.2184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	O4	126.964	C1	C10	C7	139.829
H2	C1	H3	118.661	H2	C1	C10	121.030
H3	C1	C10	120.309	O4	C5	O6	127.491
O4	C5	C7	92.753	O4	C10	C7	93.207
C5	O4	C10	91.350	C5	C7	H8	114.425
C5	C7	H9	114.398	C5	C7	C10	82.690
O6	C5	C7	139.756	H8	C7	H9	109.898
H8	C7	C10	116.636	H9	C7	C10	116.610

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

using model chemistry: B3PW91/6-311G*

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	0.243
3	H	0.233
4	O	-0.266
5	C	0.407
6	O	-0.283
7	C	-0.671
8	H	0.278
9	H	0.278
10	C	0.309

	x	y	z	Total
	-2.564	2.340	0.000	3.472
CHELPG
AIM
ESP

<r²>	144.943
(<r²>)^1/2	12.039

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

using model chemistry: B3PW91/6-311G*

States and conformations

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