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	hartrees
Energy at 0K	-264.658640
Energy at 298.15K	-264.663964
HF Energy	-264.138780
Nuclear repulsion energy	166.900368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3006	17.88
2	A'	3145	2992	5.98
3	A'	1833	1744	246.71
4	A'	1605	1527	3.93
5	A'	1543	1468	11.09
6	A'	1337	1272	3.10
7	A'	1279	1217	23.06
8	A'	1001	953	140.57
9	A'	970	923	5.75
10	A'	871	829	86.20
11	A'	842	801	3.75
12	A'	712	678	9.02
13	A'	475	452	3.88
14	A"	3232	3075	16.70
15	A"	3208	3052	0.22
16	A"	1253	1192	0.19
17	A"	1144	1088	0.16
18	A"	1077	1025	3.84
19	A"	832	791	3.33
20	A"	513	488	1.92
21	A"	159	151	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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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)