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	hartrees
Energy at 0K	-305.069722
Energy at 298.15K	-305.074418
HF Energy	-305.069722
Nuclear repulsion energy	215.649520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3172	1.59
2	A	3133	3080	0.05
3	A	3098	3045	0.73
4	A	3040	2988	3.92
5	A	1908	1875	369.21
6	A	1725	1695	319.71
7	A	1418	1394	10.20
8	A	1394	1370	4.23
9	A	1222	1201	80.81
10	A	1181	1161	0.66
11	A	1089	1071	1.22
12	A	983	966	111.97
13	A	960	943	8.50
14	A	956	940	1.62
15	A	851	836	161.55
16	A	817	803	66.41
17	A	790	777	55.48
18	A	708	696	0.33
19	A	663	651	0.26
20	A	507	498	2.65
21	A	489	481	3.68
22	A	440	433	6.38
23	A	306	301	0.65
24	A	130	128	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-2.282	-0.155	-0.000
H2	-2.707	-1.156	-0.000
H3	-2.952	0.702	-0.000
O4	0.038	-0.978	0.000
C5	1.063	-0.003	-0.001
O6	2.246	-0.185	0.000
C7	0.052	1.154	0.000
H8	0.088	1.784	-0.897
H9	0.088	1.783	0.899
C10	-0.966	0.035	-0.000

	C1	H2	H3	O4	C5	O6	C7	H8	H9	C10
C1		1.0874	1.0872	2.4622	3.3481	4.5282	2.6763	3.1905	3.1906	1.3301
H2	1.0874		1.8733	2.7513	3.9420	5.0474	3.5986	4.1541	4.1541	2.1098
H3	1.0872	1.8733		3.4297	4.0758	5.2730	3.0381	3.3491	3.3496	2.0950
O4	2.4622	2.7513	3.4297		1.4141	2.3457	2.1324	2.9043	2.9036	1.4265
C5	3.3481	3.9420	4.0758	1.4141		1.1974	1.5362	2.2238	2.2241	2.0286
O6	4.5282	5.0474	5.2730	2.3457	1.1974		2.5703	3.0560	3.0554	3.2192
C7	2.6763	3.5986	3.0381	2.1324	1.5362	2.5703		1.0969	1.0969	1.5127
H8	3.1905	4.1541	3.3491	2.9043	2.2238	3.0560	1.0969		1.7960	2.2298
H9	3.1906	4.1541	3.3496	2.9036	2.2241	3.0554	1.0969	1.7960		2.2297
C10	1.3301	2.1098	2.0950	1.4265	2.0286	3.2192	1.5127	2.2298	2.2297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	O4	126.810	C1	C10	C7	140.540
H2	C1	H3	118.825	H2	C1	C10	121.218
H3	C1	C10	119.957	O4	C5	O6	127.992
O4	C5	C7	92.271	O4	C10	C7	92.650
C5	O4	C10	91.545	C5	C7	H8	114.200
C5	C7	H9	114.199	C5	C7	C10	83.534
O6	C5	C7	139.737	H8	C7	H9	109.888
H8	C7	C10	116.484	H9	C7	C10	116.484

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

using model chemistry: B97D3/6-31+G**

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
1	C	-0.552
2	H	0.165
3	H	0.155
4	O	-0.289
5	C	0.456
6	O	-0.453
7	C	-0.249
8	H	0.203
9	H	0.203
10	C	0.360

	x	y	z	Total
	-2.750	2.457	-0.001	3.688
CHELPG
AIM
ESP

	x	y	z
x	11.971	0.306	0.000
y	0.306	6.888	-0.000
z	0.000	-0.000	5.122

<r²>	148.132
(<r²>)^1/2	12.171

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

using model chemistry: B97D3/6-31+G**

States and conformations

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