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	hartrees
Energy at 0K	-303.548196
Energy at 298.15K	-303.553022
Nuclear repulsion energy	213.974189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3163	0.62
2	A	3194	3082	1.00
3	A	3162	3051	0.15
4	A	3105	2996	1.12
5	A	1955	1886	216.65
6	A	1776	1714	266.91
7	A	1488	1436	9.81
8	A	1478	1426	5.98
9	A	1249	1205	19.40
10	A	1224	1181	41.71
11	A	1166	1125	0.11
12	A	977	942	15.54
13	A	974	940	96.04
14	A	946	912	5.01
15	A	910	879	66.39
16	A	848	818	126.55
17	A	768	741	77.12
18	A	736	710	0.28
19	A	665	642	0.59
20	A	519	501	2.78
21	A	516	497	2.84
22	A	457	441	6.24
23	A	311	300	0.50
24	A	144	139	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	-2.289	-0.141	-0.000
H2	-2.726	-1.131	-0.000
H3	-2.952	0.714	-0.000
O4	0.044	-1.010	0.000
C5	1.081	0.010	0.000
O6	2.268	-0.161	-0.000
C7	0.034	1.151	0.000
H8	0.057	1.769	-0.901
H9	0.057	1.768	0.902
C10	-0.982	0.022	0.000

	C1	H2	H3	O4	C5	O6	C7	H8	H9	C10
C1		1.0821	1.0822	2.4895	3.3729	4.5565	2.6583	3.1560	3.1560	1.3164
H2	1.0821		1.8589	2.7726	3.9739	5.0868	3.5815	4.1186	4.1184	2.0899
H3	1.0822	1.8589		3.4568	4.0937	5.2925	3.0180	3.3131	3.3133	2.0877
O4	2.4895	2.7726	3.4568		1.4542	2.3800	2.1614	2.9212	2.9206	1.4553
C5	3.3729	3.9739	4.0937	1.4542		1.1992	1.5487	2.2256	2.2253	2.0632
O6	4.5565	5.0868	5.2925	2.3800	1.1992		2.5907	3.0697	3.0697	3.2553
C7	2.6583	3.5815	3.0180	2.1614	1.5487	2.5907		1.0924	1.0924	1.5200
H8	3.1560	4.1186	3.3131	2.9212	2.2256	3.0697	1.0924		1.8025	2.2237
H9	3.1560	4.1184	3.3133	2.9206	2.2253	3.0697	1.0924	1.8025		2.2234
C10	1.3164	2.0899	2.0877	1.4553	2.0632	3.2553	1.5200	2.2237	2.2234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	O4	127.770	C1	C10	C7	139.074
H2	C1	H3	118.385	H2	C1	C10	120.916
H3	C1	C10	120.700	O4	C5	O6	127.260
O4	C5	C7	92.020	O4	C10	C7	93.156
C5	O4	C10	90.330	C5	C7	H8	113.727
C5	C7	H9	113.705	C5	C7	C10	84.494
O6	C5	C7	140.720	H8	C7	H9	111.178
H8	C7	C10	115.717	H9	C7	C10	115.695

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

using model chemistry: B3LYP/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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Number	Element	Mulliken	ESP
1	C	-0.481	-0.702
2	H	0.219	0.270
3	H	0.204	0.253
4	O	-0.468	-0.390
5	C	0.651	0.696
6	O	-0.442	-0.417
7	C	-0.553	-0.554
8	H	0.262	0.204
9	H	0.262	0.204
10	C	0.345	0.435

	x	y	z	Total
	-2.433	2.607	0.000	3.566
CHELPG
AIM
ESP	-2.437	2.573	0.000	3.544

	x	y	z
x	10.013	0.326	-0.000
y	0.326	5.253	0.000
z	-0.000	0.000	2.910

<r²>	149.400
(<r²>)^1/2	12.223

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

using model chemistry: B3LYP/3-21G

States and conformations

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