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	hartrees
Energy at 0K	-264.658640
Energy at 298.15K	-264.663974
HF Energy	-264.138780
Nuclear repulsion energy	166.900367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3016	17.88
2	A'	3145	3002	5.98
3	A'	1833	1750	246.71
4	A'	1605	1532	3.93
5	A'	1543	1473	11.09
6	A'	1337	1277	3.10
7	A'	1279	1221	23.06
8	A'	1001	956	140.57
9	A'	970	926	5.75
10	A'	871	832	86.20
11	A'	842	804	3.75
12	A'	712	680	9.02
13	A'	475	454	3.88
14	A"	3232	3085	16.70
15	A"	3208	3062	0.22
16	A"	1253	1196	0.19
17	A"	1144	1091	0.16
18	A"	1077	1028	3.84
19	A"	832	794	3.33
20	A"	513	489	1.92
21	A"	159	152	0.16

Atom	x (Å)	y (Å)	z (Å)
O1	-1.082	-0.306	0.000
C2	0.000	0.654	0.000
O3	-0.090	1.866	0.000
C4	1.111	-0.442	0.000
H5	1.730	-0.435	0.899
H6	1.730	-0.435	-0.899
C7	-0.067	-1.460	0.000
H8	-0.170	-2.058	-0.903
H9	-0.170	-2.058	0.903

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.4470	2.3885	2.1973	2.9550	2.9550	1.5367	2.1721	2.1721
C2	1.4470		1.2156	1.5600	2.2330	2.2330	2.1150	2.8636	2.8636
O3	2.3885	1.2156		2.6014	3.0685	3.0685	3.3263	4.0278	4.0278
C4	2.1973	1.5600	2.6014		1.0915	1.0915	1.5573	2.2515	2.2515
H5	2.9550	2.2330	3.0685	1.0915		1.7982	2.2555	3.0806	2.4982
H6	2.9550	2.2330	3.0685	1.0915	1.7982		2.2555	2.4982	3.0806
C7	1.5367	2.1150	3.3263	1.5573	2.2555	2.2555		1.0882	1.0882
H8	2.1721	2.8636	4.0278	2.2515	3.0806	2.4982	1.0882		1.8066
H9	2.1721	2.8636	4.0278	2.2515	2.4982	3.0806	1.0882	1.8066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.331	O1	C2	C4	93.819
O1	C7	C4	90.499	O1	C7	H8	110.517
O1	C7	H9	110.517	C2	O1	C7	90.234
C2	C4	H5	113.556	C2	C4	H6	113.556
C2	C4	C7	85.449	O3	C2	C4	138.850
C4	C7	H8	115.513	C4	C7	H9	115.513
H5	C4	H6	110.922	H5	C4	C7	115.634
H6	C4	C7	115.634	H8	C7	H9	112.209

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

using model chemistry: MP2/3-21G

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	ESP
1	O	-0.457	-0.470
2	C	0.641	0.762
3	O	-0.420	-0.442
4	C	-0.544	-0.507
5	H	0.243	0.166
6	H	0.243	0.166
7	C	-0.134	0.213
8	H	0.215	0.056
9	H	0.215	0.056

	x	y	z	Total
	2.514	-3.082	0.000	3.977
CHELPG
AIM
ESP	2.524	-3.096	0.000	3.994

	x	y	z
x	4.113	0.103	0.000
y	0.103	6.355	0.000
z	0.000	0.000	3.429

<r²>	98.963
(<r²>)^1/2	9.948

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

using model chemistry: MP2/3-21G

States and conformations

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