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	hartrees
Energy at 0K	-305.171202
Energy at 298.15K	-305.175942
HF Energy	-305.171202
Nuclear repulsion energy	216.466885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3160	1.20
2	A	3119	3071	0.09
3	A	3083	3035	0.66
4	A	3031	2985	3.91
5	A	1901	1872	359.15
6	A	1716	1690	317.55
7	A	1411	1389	9.64
8	A	1390	1369	4.95
9	A	1217	1198	65.52
10	A	1177	1159	0.25
11	A	1092	1075	1.29
12	A	978	963	92.74
13	A	958	943	8.87
14	A	954	940	1.36
15	A	842	829	152.00
16	A	825	813	53.13
17	A	786	774	78.78
18	A	713	702	0.38
19	A	662	652	0.07
20	A	513	505	2.27
21	A	493	485	5.00
22	A	444	437	5.25
23	A	309	304	0.73
24	A	132	130	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-2.272	-0.153	0.000
H2	-2.700	-1.149	-0.000
H3	-2.937	0.703	0.000
O4	0.039	-0.977	-0.000
C5	1.063	-0.001	0.000
O6	2.237	-0.182	-0.000
C7	0.050	1.149	0.000
H8	0.084	1.776	-0.894
H9	0.084	1.776	0.894
C10	-0.963	0.033	0.000

	C1	H2	H3	O4	C5	O6	C7	H8	H9	C10
C1		1.0839	1.0834	2.4534	3.3382	4.5087	2.6620	3.1732	3.1732	1.3223
H2	1.0839		1.8665	2.7438	3.9336	5.0300	3.5832	4.1353	4.1353	2.1006
H3	1.0834	1.8665		3.4170	4.0609	5.2486	3.0201	3.3281	3.3280	2.0847
O4	2.4534	2.7438	3.4170		1.4147	2.3370	2.1257	2.8947	2.8948	1.4222
C5	3.3382	3.9336	4.0609	1.4147		1.1879	1.5318	2.2168	2.2168	2.0258
O6	4.5087	5.0300	5.2486	2.3370	1.1879		2.5598	3.0445	3.0446	3.2066
C7	2.6620	3.5832	3.0201	2.1257	1.5318	2.5598		1.0928	1.0928	1.5071
H8	3.1732	4.1353	3.3281	2.8947	2.2168	3.0445	1.0928		1.7885	2.2212
H9	3.1732	4.1353	3.3280	2.8948	2.2168	3.0446	1.0928	1.7885		2.2212
C10	1.3223	2.1006	2.0847	1.4222	2.0258	3.2066	1.5071	2.2212	2.2212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	O4	126.708	C1	C10	C7	140.290
H2	C1	H3	118.908	H2	C1	C10	121.300
H3	C1	C10	119.792	O4	C5	O6	127.567
O4	C5	C7	92.256	O4	C10	C7	93.001
C5	O4	C10	91.136	C5	C7	H8	114.224
C5	C7	H9	114.221	C5	C7	C10	83.606
O6	C5	C7	140.177	H8	C7	H9	109.837
H8	C7	C10	116.466	H9	C7	C10	116.467

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.796
2	H	0.258
3	H	0.130
4	O	-0.373
5	C	0.470
6	O	-0.555
7	C	-0.069
8	H	0.164
9	H	0.164
10	C	0.607

	x	y	z	Total
	-2.605	2.261	0.000	3.449
CHELPG
AIM
ESP

	x	y	z
x	12.123	0.270	0.000
y	0.270	7.509	0.000
z	0.000	0.000	5.705

<r²>	147.063
(<r²>)^1/2	12.127

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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