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	hartrees
Energy at 0K	-305.254396
Energy at 298.15K	-305.259327
HF Energy	-305.254396
Nuclear repulsion energy	218.710056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3288	3145	0.38
2	A	3193	3055	1.04
3	A	3171	3034	0.01
4	A	3111	2976	1.70
5	A	1987	1901	413.21
6	A	1796	1718	358.50
7	A	1442	1379	10.69
8	A	1421	1360	7.35
9	A	1298	1242	85.17
10	A	1220	1167	0.25
11	A	1129	1080	1.37
12	A	1056	1010	175.99
13	A	1007	964	9.99
14	A	989	946	4.39
15	A	927	887	162.20
16	A	884	845	54.77
17	A	834	797	11.96
18	A	744	712	0.04
19	A	688	658	0.69
20	A	539	515	3.21
21	A	513	491	7.90
22	A	457	437	5.10
23	A	327	313	1.01
24	A	131	125	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	-2.248	-0.155	-0.000
H2	-2.666	-1.151	-0.000
H3	-2.913	0.694	-0.000
O4	0.041	-0.962	-0.000
C5	1.044	-0.005	0.000
O6	2.210	-0.186	-0.000
C7	0.053	1.147	0.000
H8	0.090	1.766	-0.893
H9	0.090	1.766	0.893
C10	-0.950	0.033	0.000

	C1	H2	H3	O4	C5	O6	C7	H8	H9	C10
C1		1.0794	1.0787	2.4269	3.2951	4.4580	2.6440	3.1548	3.1548	1.3110
H2	1.0794		1.8607	2.7132	3.8824	4.9702	3.5596	4.1105	4.1105	2.0838
H3	1.0787	1.8607		3.3866	4.0182	5.1982	3.0009	3.3111	3.3111	2.0711
O4	2.4269	2.7132	3.3866		1.3864	2.3038	2.1090	2.8713	2.8713	1.4045
C5	3.2951	3.8824	4.0182	1.3864		1.1801	1.5192	2.2012	2.2012	1.9946
O6	4.4580	4.9702	5.1982	2.3038	1.1801		2.5353	3.0174	3.0174	3.1680
C7	2.6440	3.5596	3.0009	2.1090	1.5192	2.5353		1.0872	1.0872	1.4995
H8	3.1548	4.1105	3.3111	2.8713	2.2012	3.0174	1.0872		1.7851	2.2099
H9	3.1548	4.1105	3.3111	2.8713	2.2012	3.0174	1.0872	1.7851		2.2099
C10	1.3110	2.0838	2.0711	1.4045	1.9946	3.1680	1.4995	2.2099	2.2099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	O4	126.652	C1	C10	C7	140.262
H2	C1	H3	119.137	H2	C1	C10	121.024
H3	C1	C10	119.839	O4	C5	O6	127.516
O4	C5	C7	92.970	O4	C10	C7	93.086
C5	O4	C10	91.231	C5	C7	H8	114.232
C5	C7	H9	114.230	C5	C7	C10	82.712
O6	C5	C7	139.514	H8	C7	H9	110.370
H8	C7	C10	116.471	H9	C7	C10	116.471

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

using model chemistry: wB97X-D/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	-1.023
2	H	0.410
3	H	0.265
4	O	-0.406
5	C	0.480
6	O	-0.642
7	C	-0.177
8	H	0.266
9	H	0.266
10	C	0.561

	x	y	z	Total
	-2.757	2.306	0.000	3.594
CHELPG
AIM
ESP

	x	y	z
x	11.384	0.271	0.000
y	0.271	7.090	0.000
z	0.000	0.000	5.518

<r²>	144.351
(<r²>)^1/2	12.015

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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