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	hartrees
Energy at 0K	-266.982129
Energy at 298.15K	-266.976842
Nuclear repulsion energy	173.781508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3094	28.24
2	A'	3273	3083	18.44
3	A'	2125	2002	614.84
4	A'	1681	1584	4.73
5	A'	1608	1515	13.71
6	A'	1513	1425	53.01
7	A'	1378	1298	8.48
8	A'	1265	1191	195.44
9	A'	1112	1047	87.74
10	A'	1084	1021	55.72
11	A'	980	924	4.36
12	A'	831	783	0.58
13	A'	543	512	6.16
14	A"	3346	3153	33.92
15	A"	3326	3133	0.18
16	A"	1320	1244	0.04
17	A"	1280	1206	1.96
18	A"	1181	1112	10.37
19	A"	867	817	2.89
20	A"	574	541	10.57
21	A"	190	179	0.00

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	128.415	O1	C2	C4	94.137
O1	C7	C4	89.851	O1	C7	H8	110.789
O1	C7	H9	110.789	C2	O1	C7	93.125
C2	C4	H5	114.220	C2	C4	H6	114.220
C2	C4	C7	82.887	O3	C2	C4	137.448
C4	C7	H8	116.440	C4	C7	H9	116.440
H5	C4	H6	110.104	H5	C4	C7	116.585
H6	C4	C7	116.585	H8	C7	H9	110.682

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

using model chemistry: G3

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: G3

States and conformations

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