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	hartrees
Energy at 0K	-305.367556
Energy at 298.15K	-305.372433
HF Energy	-305.367556
Nuclear repulsion energy	217.790036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3138	0.39
2	A	3170	3052	0.62
3	A	3134	3017	0.17
4	A	3084	2968	2.27
5	A	1951	1878	385.45
6	A	1763	1697	322.54
7	A	1446	1392	10.46
8	A	1424	1370	5.18
9	A	1263	1216	80.18
10	A	1212	1166	0.20
11	A	1119	1077	1.35
12	A	1024	985	133.16
13	A	990	953	6.75
14	A	987	950	3.35
15	A	893	859	183.58
16	A	873	841	55.86
17	A	817	786	26.49
18	A	736	708	0.24
19	A	677	651	0.42
20	A	530	510	2.65
21	A	515	496	5.50
22	A	463	446	5.45
23	A	321	309	0.85
24	A	136	131	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-2.260	-0.154	-0.000
H2	-2.680	-1.149	-0.000
H3	-2.928	0.694	0.000
O4	0.041	-0.966	-0.000
C5	1.052	-0.005	0.000
O6	2.222	-0.185	-0.000
C7	0.053	1.146	0.000
H8	0.091	1.769	-0.892
H9	0.091	1.769	0.892
C10	-0.958	0.033	0.000

	C1	H2	H3	O4	C5	O6	C7	H8	H9	C10
C1		1.0797	1.0791	2.4401	3.3162	4.4829	2.6539	3.1658	3.1658	1.3155
H2	1.0797		1.8591	2.7271	3.9040	4.9966	3.5691	4.1218	4.1218	2.0887
H3	1.0791	1.8591		3.4010	4.0413	5.2247	3.0152	3.3263	3.3263	2.0775
O4	2.4401	2.7271	3.4010		1.3952	2.3173	2.1121	2.8772	2.8772	1.4128
C5	3.3162	3.9040	4.0413	1.3952		1.1837	1.5247	2.2065	2.2065	2.0111
O6	4.4829	4.9966	5.2247	2.3173	1.1837		2.5452	3.0262	3.0262	3.1881
C7	2.6539	3.5691	3.0152	2.1121	1.5247	2.5452		1.0884	1.0884	1.5039
H8	3.1658	4.1218	3.3263	2.8772	2.2065	3.0262	1.0884		1.7833	2.2157
H9	3.1658	4.1218	3.3263	2.8772	2.2065	3.0262	1.0884	1.7833		2.2157
C10	1.3155	2.0887	2.0775	1.4128	2.0111	3.1881	1.5039	2.2157	2.2157

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	O4	126.814	C1	C10	C7	140.442
H2	C1	H3	118.899	H2	C1	C10	121.070
H3	C1	C10	120.031	O4	C5	O6	127.749
O4	C5	C7	92.559	O4	C10	C7	92.744
C5	O4	C10	91.483	C5	C7	H8	114.182
C5	C7	H9	114.181	C5	C7	C10	83.215
O6	C5	C7	139.692	H8	C7	H9	110.014
H8	C7	C10	116.547	H9	C7	C10	116.547

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.253
2	H	0.119
3	H	0.110
4	O	-0.234
5	C	0.251
6	O	-0.223
7	C	-0.150
8	H	0.109
9	H	0.109
10	C	0.163

	x	y	z	Total
	-2.691	2.335	-0.001	3.563
CHELPG
AIM
ESP

	x	y	z
x	11.253	0.308	0.000
y	0.308	6.701	-0.000
z	0.000	-0.000	5.011

<r²>	145.635
(<r²>)^1/2	12.068

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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