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	hartrees
Energy at 0K	-305.206504
Energy at 298.15K	-305.211402
Nuclear repulsion energy	217.743945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3307	3170	0.30
2	A	3203	3069	1.00
3	A	3181	3048	0.01
4	A	3116	2986	1.96
5	A	1976	1894	389.83
6	A	1793	1719	346.51
7	A	1429	1370	13.31
8	A	1406	1347	5.17
9	A	1284	1231	78.25
10	A	1192	1143	1.19
11	A	1108	1062	1.54
12	A	1039	996	162.29
13	A	1010	968	17.29
14	A	975	935	3.06
15	A	914	876	146.14
16	A	872	835	55.44
17	A	830	795	19.47
18	A	733	702	0.34
19	A	682	654	0.64
20	A	531	509	3.51
21	A	513	492	6.44
22	A	458	439	5.55
23	A	319	305	0.87
24	A	134	129	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	-2.261	-0.156	-0.000
H2	-2.686	-1.156	-0.000
H3	-2.929	0.701	-0.000
O4	0.042	-0.964	0.000
C5	1.049	-0.004	0.000
O6	2.220	-0.188	-0.000
C7	0.054	1.149	0.000
H8	0.090	1.774	-0.898
H9	0.090	1.773	0.899
C10	-0.952	0.031	0.000

	C1	H2	H3	O4	C5	O6	C7	H8	H9	C10
C1		1.0866	1.0860	2.4404	3.3138	4.4817	2.6580	3.1718	3.1717	1.3226
H2	1.0866		1.8726	2.7344	3.9088	5.0009	3.5809	4.1350	4.1348	2.1016
H3	1.0860	1.8726		3.4049	4.0397	5.2253	3.0166	3.3274	3.3276	2.0871
O4	2.4404	2.7344	3.4049		1.3918	2.3127	2.1128	2.8817	2.8813	1.4062
C5	3.3138	3.9088	4.0397	1.3918		1.1858	1.5224	2.2104	2.2100	2.0013
O6	4.4817	5.0009	5.2253	2.3127	1.1858		2.5455	3.0321	3.0321	3.1799
C7	2.6580	3.5809	3.0166	2.1128	1.5224	2.5455		1.0948	1.0948	1.5040
H8	3.1718	4.1350	3.3274	2.8817	2.2104	3.0321	1.0948		1.7967	2.2203
H9	3.1717	4.1348	3.3276	2.8813	2.2100	3.0321	1.0948	1.7967		2.2200
C10	1.3226	2.1016	2.0871	1.4062	2.0013	3.1799	1.5040	2.2203	2.2200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	O4	126.819	C1	C10	C7	140.138
H2	C1	H3	119.062	H2	C1	C10	121.151
H3	C1	C10	119.787	O4	C5	O6	127.419
O4	C5	C7	92.829	O4	C10	C7	93.043
C5	O4	C10	91.333	C5	C7	H8	114.259
C5	C7	H9	114.229	C5	C7	C10	82.796
O6	C5	C7	139.753	H8	C7	H9	110.279
H8	C7	C10	116.499	H9	C7	C10	116.471

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.734
2	H	-0.410
3	H	-0.376
4	O	-0.681
5	C	0.690
6	O	-0.516
7	C	0.255
8	H	-0.154
9	H	-0.154
10	C	0.612

	x	y	z	Total
	-2.769	2.342	0.000	3.627
CHELPG
AIM
ESP

	x	y	z
x	11.600	0.276	0.000
y	0.276	7.095	0.000
z	0.000	0.000	5.480

<r²>	145.594
(<r²>)^1/2	12.066

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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