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	hartrees
Energy at 0K	-266.762832
Energy at 298.15K	-266.757613
Nuclear repulsion energy	173.839521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3267	21.51
2	A'	3257	3257	26.61
3	A'	2125	2125	646.25
4	A'	1667	1667	3.72
5	A'	1596	1596	14.68
6	A'	1502	1502	54.45
7	A'	1362	1362	10.28
8	A'	1256	1256	194.11
9	A'	1108	1108	94.32
10	A'	1080	1080	51.78
11	A'	976	976	3.69
12	A'	831	831	0.26
13	A'	546	546	5.96
14	A"	3332	3332	32.27
15	A"	3314	3314	0.89
16	A"	1311	1311	0.00
17	A"	1278	1278	2.09
18	A"	1172	1172	10.60
19	A"	858	858	3.17
20	A"	573	573	10.10
21	A"	191	191	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.012	-0.259	0.000
C2	0.000	0.623	0.000
O3	-0.055	1.789	0.000
C4	1.080	-0.451	0.000
H5	1.701	-0.458	0.888
H6	1.701	-0.458	-0.888
C7	-0.132	-1.395	0.000
H8	-0.277	-1.993	-0.890
H9	-0.277	-1.993	0.890

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3422	2.2604	2.1001	2.8610	2.8610	1.4364	2.0834	2.0834
C2	1.3422		1.1673	1.5225	2.2020	2.2020	2.0217	2.7773	2.7773
O3	2.2604	1.1673		2.5106	2.9863	2.9863	3.1844	3.8918	3.8918
C4	2.1001	1.5225	2.5106		1.0839	1.0839	1.5358	2.2386	2.2386
H5	2.8610	2.2020	2.9863	1.0839		1.7767	2.2418	3.0711	2.5035
H6	2.8610	2.2020	2.9863	1.0839	1.7767		2.2418	2.5035	3.0711
C7	1.4364	2.0217	3.1844	1.5358	2.2418	2.2418		1.0826	1.0826
H8	2.0834	2.7773	3.8918	2.2386	3.0711	2.5035	1.0826		1.7807
H9	2.0834	2.7773	3.8918	2.2386	2.5035	3.0711	1.0826	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	128.379	O1	C2	C4	94.079
O1	C7	C4	89.850	O1	C7	H8	110.817
O1	C7	H9	110.817	C2	O1	C7	93.312
C2	C4	H5	114.250	C2	C4	H6	114.250
C2	C4	C7	82.759	O3	C2	C4	137.543
C4	C7	H8	116.434	C4	C7	H9	116.434
H5	C4	H6	110.078	H5	C4	C7	116.625
H6	C4	C7	116.625	H8	C7	H9	110.652

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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