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	hartrees
Energy at 0K	-305.154181
Energy at 298.15K	-305.159061
Nuclear repulsion energy	218.085691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3304	3176	0.20
2	A	3196	3072	1.28
3	A	3173	3050	0.03
4	A	3108	2987	1.60
5	A	1997	1920	380.36
6	A	1805	1735	297.96
7	A	1408	1354	9.67
8	A	1388	1334	10.17
9	A	1297	1247	92.58
10	A	1188	1142	2.78
11	A	1099	1057	1.05
12	A	1045	1004	167.08
13	A	1010	970	20.04
14	A	967	929	4.86
15	A	923	887	122.46
16	A	853	819	47.28
17	A	832	800	12.73
18	A	733	705	0.10
19	A	683	656	0.81
20	A	532	511	3.24
21	A	510	491	4.69
22	A	459	442	3.62
23	A	318	306	0.74
24	A	134	129	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-2.257	-0.155	-0.000
H2	-2.678	-1.158	-0.000
H3	-2.924	0.704	-0.000
O4	0.042	-0.963	0.000
C5	1.045	-0.004	0.000
O6	2.216	-0.186	-0.000
C7	0.053	1.148	0.000
H8	0.088	1.775	-0.899
H9	0.088	1.775	0.899
C10	-0.948	0.029	0.000

	C1	H2	H3	O4	C5	O6	C7	H8	H9	C10
C1		1.0881	1.0874	2.4368	3.3056	4.4731	2.6516	3.1673	3.1673	1.3221
H2	1.0881		1.8783	2.7269	3.8980	4.9897	3.5740	4.1308	4.1307	2.0984
H3	1.0874	1.8783		3.4024	4.0318	5.2166	3.0095	3.3207	3.3208	2.0884
O4	2.4368	2.7269	3.4024		1.3881	2.3089	2.1111	2.8826	2.8826	1.4013
C5	3.3056	3.8980	4.0318	1.3881		1.1850	1.5204	2.2113	2.2112	1.9931
O6	4.4731	4.9897	5.2166	2.3089	1.1850		2.5417	3.0305	3.0305	3.1711
C7	2.6516	3.5740	3.0095	2.1111	1.5204	2.5417		1.0967	1.0967	1.5008
H8	3.1673	4.1308	3.3207	2.8826	2.2113	3.0305	1.0967		1.7976	2.2204
H9	3.1673	4.1307	3.3208	2.8826	2.2112	3.0305	1.0967	1.7976		2.2203
C10	1.3221	2.0984	2.0884	1.4013	1.9931	3.1711	1.5008	2.2204	2.2203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	O4	126.935	C1	C10	C7	139.786
H2	C1	H3	119.395	H2	C1	C10	120.756
H3	C1	C10	119.849	O4	C5	O6	127.435
O4	C5	C7	92.960	O4	C10	C7	93.279
C5	O4	C10	91.208	C5	C7	H8	114.351
C5	C7	H9	114.349	C5	C7	C10	82.553
O6	C5	C7	139.605	H8	C7	H9	110.079
H8	C7	C10	116.617	H9	C7	C10	116.615

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

using model chemistry: B1B95/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	-0.021
2	H	0.045
3	H	0.037
4	O	-0.209
5	C	0.180
6	O	-0.172
7	C	-0.070
8	H	0.089
9	H	0.089
10	C	0.031

	x	y	z	Total
	-2.403	2.214	0.000	3.268
CHELPG
AIM
ESP

	x	y	z
x	10.332	0.357	0.000
y	0.357	5.913	0.000
z	0.000	0.000	3.786

<r²>	144.663
(<r²>)^1/2	12.028

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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