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	hartrees
Energy at 0K	-266.393896
Energy at 298.15K	-266.399352
HF Energy	-265.637120
Nuclear repulsion energy	171.143617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	2979	1.68
2	A'	3155	2973	27.83
3	A'	1931	1820	373.52
4	A'	1585	1494	2.37
5	A'	1518	1430	12.16
6	A'	1381	1301	19.87
7	A'	1267	1194	15.18
8	A'	1138	1072	169.87
9	A'	1052	991	0.36
10	A'	972	916	95.66
11	A'	920	867	5.75
12	A'	753	710	2.02
13	A'	498	469	4.09
14	A"	3235	3048	11.82
15	A"	3221	3035	5.23
16	A"	1238	1166	0.17
17	A"	1184	1116	0.36
18	A"	1089	1026	3.98
19	A"	830	782	2.40
20	A"	521	491	3.39
21	A"	172	162	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-1.043	-0.284	0.000
C2	0.000	0.624	0.000
O3	-0.067	1.823	0.000
C4	1.085	-0.445	0.000
H5	1.712	-0.442	0.893
H6	1.712	-0.442	-0.893
C7	-0.098	-1.412	0.000
H8	-0.231	-2.017	-0.898
H9	-0.231	-2.017	0.898

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3825	2.3219	2.1333	2.8997	2.8997	1.4709	2.1137	2.1137
C2	1.3825		1.2012	1.5227	2.2051	2.2051	2.0381	2.7985	2.7985
O3	2.3219	1.2012		2.5438	3.0152	3.0152	3.2352	3.9468	3.9468
C4	2.1333	1.5227	2.5438		1.0913	1.0913	1.5279	2.2375	2.2375
H5	2.8997	2.2051	3.0152	1.0913		1.7865	2.2394	3.0759	2.5005
H6	2.8997	2.2051	3.0152	1.0913	1.7865		2.2394	2.5005	3.0759
C7	1.4709	2.0381	3.2352	1.5279	2.2394	2.2394		1.0907	1.0907
H8	2.1137	2.7985	3.9468	2.2375	3.0759	2.5005	1.0907		1.7960
H9	2.1137	2.7985	3.9468	2.2375	2.5005	3.0759	1.0907	1.7960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.834	O1	C2	C4	94.373
O1	C7	C4	90.673	O1	C7	H8	110.324
O1	C7	H9	110.324	C2	O1	C7	91.112
C2	C4	H5	114.024	C2	C4	H6	114.024
C2	C4	C7	83.842	O3	C2	C4	137.793
C4	C7	H8	116.407	C4	C7	H9	116.407
H5	C4	H6	109.869	H5	C4	C7	116.532
H6	C4	C7	116.532	H8	C7	H9	110.842

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

using model chemistry: MP2=FULL/6-31G*

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=FULL/6-31G*

States and conformations

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