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	hartrees
Energy at 0K	-305.159192
Energy at 298.15K	-305.163864
Nuclear repulsion energy	214.792334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3173	2.02
2	A	3109	3085	0.02
3	A	3058	3035	2.13
4	A	3009	2985	3.69
5	A	1895	1881	302.25
6	A	1714	1701	236.28
7	A	1420	1409	7.45
8	A	1395	1384	3.67
9	A	1214	1204	70.01
10	A	1172	1163	0.56
11	A	1080	1072	0.51
12	A	973	965	103.08
13	A	951	944	2.91
14	A	950	942	3.42
15	A	846	839	138.92
16	A	812	806	47.92
17	A	778	772	47.16
18	A	711	705	0.02
19	A	649	644	0.11
20	A	503	499	2.30
21	A	487	484	2.32
22	A	444	441	3.54
23	A	305	302	0.72
24	A	135	134	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	2.286	-0.154	-0.000
H2	2.713	-1.157	-0.000
H3	2.963	0.701	0.000
O4	-0.037	-0.986	0.000
C5	-1.066	-0.002	-0.000
O6	-2.254	-0.185	-0.000
C7	-0.050	1.161	0.000
H8	-0.086	1.795	0.899
H9	-0.086	1.795	-0.899
C10	0.967	0.034	-0.000

	C1	H2	H3	O4	C5	O6	C7	H8	H9	C10
C1		1.0903	1.0899	2.4680	3.3562	4.5405	2.6814	3.1994	3.1994	1.3325
H2	1.0903		1.8746	2.7555	3.9523	5.0616	3.6072	4.1667	4.1666	2.1139
H3	1.0899	1.8746		3.4416	4.0900	5.2915	3.0482	3.3619	3.3620	2.1038
O4	2.4680	2.7555	3.4416		1.4245	2.3575	2.1473	2.9233	2.9235	1.4319
C5	3.3562	3.9523	4.0900	1.4245		1.2017	1.5440	2.2357	2.2352	2.0340
O6	4.5405	5.0616	5.2915	2.3575	1.2017		2.5820	3.0704	3.0702	3.2288
C7	2.6814	3.6072	3.0482	2.1473	1.5440	2.5820		1.1007	1.1007	1.5181
H8	3.1994	4.1667	3.3619	2.9233	2.2357	3.0704	1.1007		1.7980	2.2402
H9	3.1994	4.1666	3.3620	2.9235	2.2352	3.0702	1.1007	1.7980		2.2398
C10	1.3325	2.1139	2.1038	1.4319	2.0340	3.2288	1.5181	2.2402	2.2398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	O4	126.404	C1	C10	C7	140.222
H2	C1	H3	118.591	H2	C1	C10	121.173
H3	C1	C10	120.236	O4	C5	O6	127.516
O4	C5	C7	92.579	O4	C10	C7	93.374
C5	O4	C10	90.807	C5	C7	H8	114.372
C5	C7	H9	114.333	C5	C7	C10	83.240
O6	C5	C7	139.905	H8	C7	H9	109.529
H8	C7	C10	116.710	H9	C7	C10	116.681

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

using model chemistry: BLYP/6-31G**

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	-0.312
2	H	0.105
3	H	0.097
4	O	-0.419
5	C	0.556
6	O	-0.393
7	C	-0.346
8	H	0.149
9	H	0.149
10	C	0.415

	x	y	z	Total
	2.429	2.206	-0.000	3.281
CHELPG
AIM
ESP

<r²>	148.427
(<r²>)^1/2	12.183

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

using model chemistry: BLYP/6-31G**

States and conformations

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