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	hartrees
Energy at 0K	-50.540834
Energy at 298.15K	-50.546090
HF Energy	-50.023492
Nuclear repulsion energy	88.867463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	2992	29.45
2	A'	3043	2970	13.22
3	A'	1712	1670	353.29
4	A'	1533	1496	2.16
5	A'	1491	1455	13.00
6	A'	1321	1290	5.15
7	A'	1264	1234	14.59
8	A'	1003	979	144.16
9	A'	981	957	18.29
10	A'	843	823	74.60
11	A'	833	813	69.63
12	A'	685	669	12.40
13	A'	452	441	6.35
14	A"	3160	3085	27.64
15	A"	3124	3049	2.77
16	A"	1206	1177	0.73
17	A"	1098	1071	0.05
18	A"	1060	1034	2.00
19	A"	807	787	2.12
20	A"	477	465	4.55
21	A"	155	151	0.32

Atom	x (Å)	y (Å)	z (Å)
O1	-1.091	-0.319	0.000
C2	0.000	0.656	0.000
O3	-0.088	1.893	0.000
C4	1.115	-0.441	0.000
H5	1.743	-0.427	0.901
H6	1.743	-0.427	-0.901
C7	-0.062	-1.479	0.000
H8	-0.185	-2.077	-0.911
H9	-0.185	-2.077	0.911

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.4628	2.4288	2.2089	2.9759	2.9759	1.5511	2.1774	2.1774
C2	1.4628		1.2406	1.5638	2.2412	2.2412	2.1362	2.8863	2.8863
O3	2.4288	1.2406		2.6260	3.0901	3.0901	3.3729	4.0743	4.0743
C4	2.2089	1.5638	2.6260		1.0990	1.0990	1.5693	2.2790	2.2790
H5	2.9759	2.2412	3.0901	1.0990		1.8029	2.2758	3.1183	2.5377
H6	2.9759	2.2412	3.0901	1.0990	1.8029		2.2758	2.5377	3.1183
C7	1.5511	2.1362	3.3729	1.5693	2.2758	2.2758		1.0960	1.0960
H8	2.1774	2.8863	4.0743	2.2790	3.1183	2.5377	1.0960		1.8214
H9	2.1774	2.8863	4.0743	2.2790	2.5377	3.1183	1.0960	1.8214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.708	O1	C2	C4	93.681
O1	C7	C4	90.126	O1	C7	H8	109.478
O1	C7	H9	109.478	C2	O1	C7	90.222
C2	C4	H5	113.484	C2	C4	H6	113.484
C2	C4	C7	85.971	O3	C2	C4	138.611
C4	C7	H8	116.403	C4	C7	H9	116.403
H5	C4	H6	110.217	H5	C4	C7	115.937
H6	C4	C7	115.937	H8	C7	H9	112.385

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

using model chemistry: MP2/CEP-121G

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-121G

States and conformations

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