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	hartrees
Energy at 0K	-266.759991
Energy at 298.15K	-266.765487
HF Energy	-265.738335
Nuclear repulsion energy	172.386724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	2998	3.79
2	A'	3152	2993	26.91
3	A'	1923	1825	424.12
4	A'	1553	1474	1.09
5	A'	1477	1402	13.09
6	A'	1369	1299	17.26
7	A'	1234	1171	15.25
8	A'	1129	1072	158.09
9	A'	1045	992	0.29
10	A'	972	923	101.64
11	A'	916	870	5.82
12	A'	757	718	2.45
13	A'	505	480	3.37
14	A"	3219	3056	5.99
15	A"	3203	3041	5.94
16	A"	1227	1165	0.00
17	A"	1186	1126	0.98
18	A"	1068	1014	2.26
19	A"	811	770	2.07
20	A"	523	497	3.05
21	A"	180	171	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	-1.032	-0.271	0.000
C2	0.000	0.620	0.000
O3	-0.058	1.805	0.000
C4	1.082	-0.450	0.000
H5	1.700	-0.453	0.888
H6	1.700	-0.453	-0.888
C7	-0.115	-1.398	0.000
H8	-0.243	-1.997	-0.891
H9	-0.243	-1.997	0.891

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3632	2.2931	2.1219	2.8784	2.8784	1.4529	2.0965	2.0965
C2	1.3632		1.1865	1.5218	2.1974	2.1974	2.0204	2.7749	2.7749
O3	2.2931	1.1865		2.5267	2.9959	2.9959	3.2028	3.9092	3.9092
C4	2.1219	1.5218	2.5267		1.0815	1.0815	1.5264	2.2235	2.2235
H5	2.8784	2.1974	2.9959	1.0815		1.7756	2.2299	3.0535	2.4819
H6	2.8784	2.1974	2.9959	1.0815	1.7756		2.2299	2.4819	3.0535
C7	1.4529	2.0204	3.2028	1.5264	2.2299	2.2299		1.0816	1.0816
H8	2.0965	2.7749	3.9092	2.2235	3.0535	2.4819	1.0816		1.7819
H9	2.0965	2.7749	3.9092	2.2235	2.4819	3.0535	1.0816	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	128.007	O1	C2	C4	94.539
O1	C7	C4	90.797	O1	C7	H8	110.771
O1	C7	H9	110.771	C2	O1	C7	91.631
C2	C4	H5	114.083	C2	C4	H6	114.083
C2	C4	C7	83.033	O3	C2	C4	137.453
C4	C7	H8	115.935	C4	C7	H9	115.935
H5	C4	H6	110.347	H5	C4	C7	116.494
H6	C4	C7	116.494	H8	C7	H9	110.926

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

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

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

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