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	hartrees
Energy at 0K	-265.641250
Energy at 298.15K	-265.646936
HF Energy	-265.641250
Nuclear repulsion energy	173.786143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	2951	28.24
2	A'	3273	2940	18.44
3	A'	2125	1909	614.84
4	A'	1681	1511	4.73
5	A'	1608	1445	13.71
6	A'	1513	1359	53.01
7	A'	1378	1238	8.48
8	A'	1265	1136	195.44
9	A'	1112	999	87.74
10	A'	1084	974	55.72
11	A'	980	881	4.36
12	A'	831	746	0.58
13	A'	543	488	6.16
14	A"	3346	3006	33.92
15	A"	3326	2988	0.18
16	A"	1320	1186	0.04
17	A"	1280	1150	1.96
18	A"	1181	1061	10.37
19	A"	867	779	2.89
20	A"	574	515	10.57
21	A"	190	171	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.013	-0.261	0.000
C2	0.000	0.621	0.000
O3	-0.053	1.792	0.000
C4	1.077	-0.450	0.000
H5	1.697	-0.457	0.886
H6	1.697	-0.457	-0.886
C7	-0.130	-1.395	0.000
H8	-0.272	-1.993	-0.888
H9	-0.272	-1.993	0.888

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3434	2.2661	2.0993	2.8584	2.8584	1.4379	2.0827	2.0827
C2	1.3434		1.1720	1.5194	2.1970	2.1970	2.0207	2.7740	2.7740
O3	2.2661	1.1720		2.5112	2.9841	2.9841	3.1881	3.8936	3.8936
C4	2.0993	1.5194	2.5112		1.0814	1.0814	1.5331	2.2334	2.2334
H5	2.8584	2.1970	2.9841	1.0814		1.7724	2.2371	3.0634	2.4975
H6	2.8584	2.1970	2.9841	1.0814	1.7724		2.2371	2.4975	3.0634
C7	1.4379	2.0207	3.1881	1.5331	2.2371	2.2371		1.0795	1.0795
H8	2.0827	2.7740	3.8936	2.2334	3.0634	2.4975	1.0795		1.7756
H9	2.0827	2.7740	3.8936	2.2334	2.4975	3.0634	1.0795	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	128.420	O1	C2	C4	94.123
O1	C7	C4	89.855	O1	C7	H8	110.842
O1	C7	H9	110.842	C2	O1	C7	93.125
C2	C4	H5	114.228	C2	C4	H6	114.228
C2	C4	C7	82.896	O3	C2	C4	137.457
C4	C7	H8	116.412	C4	C7	H9	116.412
H5	C4	H6	110.064	H5	C4	C7	116.600
H6	C4	C7	116.600	H8	C7	H9	110.652

All results from a given calculation for C₃H₄O₂ (β–Propiolactone)

using model chemistry: HF/6-31G*

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	O	-0.592
2	C	0.802
3	O	-0.520
4	C	-0.527
5	H	0.227
6	H	0.227
7	C	-0.002
8	H	0.193
9	H	0.193

	x	y	Total
	2.289	-4.051	4.653
CHELPG	2.290	-4.090	4.688
AIM	-1.866	1.954	2.702
ESP	2.298	-4.090	4.692

	x	y	z
x	4.257	0.125	-0.000
y	0.125	5.876	0.001
z	-0.000	0.001	3.747

<r²>	92.600
(<r²>)^1/2	9.623

All results from a given calculation for C3H4O2 (β–Propiolactone)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (β–Propiolactone)