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	hartrees
Energy at 0K	-266.581504
Energy at 298.15K	-266.586975
HF Energy	-265.699044
Nuclear repulsion energy	171.693634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	2976	7.65
2	A'	3137	2971	27.68
3	A'	1926	1824	412.78
4	A'	1565	1482	0.79
5	A'	1498	1419	16.54
6	A'	1375	1303	16.34
7	A'	1245	1179	21.63
8	A'	1127	1068	172.89
9	A'	1047	992	0.74
10	A'	979	927	97.26
11	A'	915	867	4.26
12	A'	759	719	1.79
13	A'	503	476	3.88
14	A"	3219	3049	16.29
15	A"	3205	3035	3.42
16	A"	1230	1165	0.08
17	A"	1190	1127	0.83
18	A"	1079	1022	3.07
19	A"	816	773	2.47
20	A"	523	495	2.56
21	A"	172	163	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-1.039	-0.278	0.000
C2	0.000	0.624	0.000
O3	-0.064	1.813	0.000
C4	1.087	-0.448	0.000
H5	1.710	-0.445	0.894
H6	1.710	-0.445	-0.894
C7	-0.106	-1.405	0.000
H8	-0.239	-2.006	-0.899
H9	-0.239	-2.006	0.899

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3761	2.3078	2.1328	2.8962	2.8962	1.4637	2.1060	2.1060
C2	1.3761		1.1913	1.5264	2.2059	2.2059	2.0319	2.7895	2.7895
O3	2.3078	1.1913		2.5374	3.0077	3.0077	3.2190	3.9278	3.9278
C4	2.1328	1.5264	2.5374		1.0900	1.0900	1.5290	2.2342	2.2342
H5	2.8962	2.2059	3.0077	1.0900		1.7879	2.2405	3.0742	2.4973
H6	2.8962	2.2059	3.0077	1.0900	1.7879		2.2405	2.4973	3.0742
C7	1.4637	2.0319	3.2190	1.5290	2.2405	2.2405		1.0893	1.0893
H8	2.1060	2.7895	3.9278	2.2342	3.0742	2.4973	1.0893		1.7978
H9	2.1060	2.7895	3.9278	2.2342	2.4973	3.0742	1.0893	1.7978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.870	O1	C2	C4	94.442
O1	C7	C4	90.878	O1	C7	H8	110.296
O1	C7	H9	110.296	C2	O1	C7	91.312
C2	C4	H5	113.899	C2	C4	H6	113.899
C2	C4	C7	83.367	O3	C2	C4	137.688
C4	C7	H8	116.133	C4	C7	H9	116.133
H5	C4	H6	110.191	H5	C4	C7	116.628
H6	C4	C7	116.628	H8	C7	H9	111.213

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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