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	hartrees
Energy at 0K	-50.869203
Energy at 298.15K	-50.874610
HF Energy	-50.166015
Nuclear repulsion energy	91.008482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	2992	7.55
2	A'	3143	2984	42.56
3	A'	1895	1799	437.78
4	A'	1551	1472	2.05
5	A'	1494	1419	15.77
6	A'	1362	1293	22.83
7	A'	1246	1183	15.70
8	A'	1116	1060	174.72
9	A'	1034	982	0.54
10	A'	962	913	103.07
11	A'	909	863	8.55
12	A'	741	703	1.48
13	A'	487	463	4.06
14	A"	3243	3079	18.14
15	A"	3226	3063	11.24
16	A"	1222	1160	0.20
17	A"	1163	1104	0.39
18	A"	1065	1012	3.18
19	A"	811	770	3.80
20	A"	511	485	2.83
21	A"	173	164	0.11

Atom	x (Å)	y (Å)	z (Å)
O1	-1.051	-0.287	0.000
C2	0.000	0.629	0.000
O3	-0.073	1.843	0.000
C4	1.103	-0.452	0.000
H5	1.725	-0.444	0.906
H6	1.725	-0.444	-0.906
C7	-0.100	-1.428	0.000
H8	-0.238	-2.030	-0.911
H9	-0.238	-2.030	0.911

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3937	2.3435	2.1595	2.9246	2.9246	1.4848	2.1278	2.1278
C2	1.3937		1.2163	1.5437	2.2250	2.2250	2.0589	2.8205	2.8205
O3	2.3435	1.2163		2.5781	3.0475	3.0475	3.2707	3.9820	3.9820
C4	2.1595	1.5437	2.5781		1.0999	1.0999	1.5489	2.2622	2.2622
H5	2.9246	2.2250	3.0475	1.0999		1.8128	2.2631	3.1099	2.5239
H6	2.9246	2.2250	3.0475	1.0999	1.8128		2.2631	2.5239	3.1099
C7	1.4848	2.0589	3.2707	1.5489	2.2631	2.2631		1.1005	1.1005
H8	2.1278	2.8205	3.9820	2.2622	3.1099	2.5239	1.1005		1.8212
H9	2.1278	2.8205	3.9820	2.2622	2.5239	3.1099	1.1005	1.8212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.638	O1	C2	C4	94.503
O1	C7	C4	90.742	O1	C7	H8	109.895
O1	C7	H9	109.895	C2	O1	C7	91.275
C2	C4	H5	113.569	C2	C4	H6	113.569
C2	C4	C7	83.480	O3	C2	C4	137.859
C4	C7	H8	116.246	C4	C7	H9	116.246
H5	C4	H6	110.997	H5	C4	C7	116.360
H6	C4	C7	116.360	H8	C7	H9	111.677

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

using model chemistry: MP2/CEP-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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All results from a given calculation for C3H4O2 (β–Propiolactone)

using model chemistry: MP2/CEP-31G*

States and conformations

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