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	hartrees
Energy at 0K	-266.422793
Energy at 298.15K	-266.428242
HF Energy	-265.656760
Nuclear repulsion energy	170.794655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	2996	2.01
2	A'	3130	2981	34.56
3	A'	1927	1835	396.20
4	A'	1524	1452	1.52
5	A'	1450	1381	14.31
6	A'	1357	1293	25.01
7	A'	1225	1167	14.97
8	A'	1121	1068	154.08
9	A'	1039	990	0.60
10	A'	971	925	96.59
11	A'	912	868	5.25
12	A'	753	717	2.58
13	A'	498	474	3.53
14	A"	3224	3070	7.01
15	A"	3203	3051	12.51
16	A"	1206	1149	0.06
17	A"	1166	1110	0.95
18	A"	1054	1004	2.83
19	A"	801	763	2.05
20	A"	515	491	2.48
21	A"	172	164	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-1.042	-0.282	0.000
C2	0.000	0.628	0.000
O3	-0.070	1.824	0.000
C4	1.092	-0.449	0.000
H5	1.721	-0.446	0.902
H6	1.721	-0.446	-0.902
C7	-0.105	-1.411	0.000
H8	-0.235	-2.023	-0.905
H9	-0.235	-2.023	0.905

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3834	2.3199	2.1403	2.9104	2.9104	1.4665	2.1209	2.1209
C2	1.3834		1.1980	1.5340	2.2200	2.2200	2.0420	2.8109	2.8109
O3	2.3199	1.1980		2.5529	3.0287	3.0287	3.2355	3.9553	3.9553
C4	2.1403	1.5340	2.5529		1.0994	1.0994	1.5362	2.2489	2.2489
H5	2.9104	2.2200	3.0287	1.0994		1.8041	2.2538	3.0946	2.5122
H6	2.9104	2.2200	3.0287	1.0994	1.8041		2.2538	2.5122	3.0946
C7	1.4665	2.0420	3.2355	1.5362	2.2538	2.2538		1.0998	1.0998
H8	2.1209	2.8109	3.9553	2.2489	3.0946	2.5122	1.0998		1.8098
H9	2.1209	2.8109	3.9553	2.2489	2.5122	3.0946	1.0998	1.8098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.820	O1	C2	C4	94.242
O1	C7	C4	90.891	O1	C7	H8	110.652
O1	C7	H9	110.652	C2	O1	C7	91.486
C2	C4	H5	113.900	C2	C4	H6	113.900
C2	C4	C7	83.381	O3	C2	C4	137.938
C4	C7	H8	116.119	C4	C7	H9	116.119
H5	C4	H6	110.270	H5	C4	C7	116.571
H6	C4	C7	116.571	H8	C7	H9	110.719

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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