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	hartrees
Energy at 0K	-266.277126
Energy at 298.15K	-266.282717
HF Energy	-265.640475
Nuclear repulsion energy	172.740022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	2982	5.65
2	A'	3221	2976	27.24
3	A'	2055	1898	511.18
4	A'	1626	1502	2.50
5	A'	1557	1438	14.02
6	A'	1448	1338	40.51
7	A'	1321	1220	12.28
8	A'	1216	1124	181.65
9	A'	1086	1003	18.38
10	A'	1052	971	94.61
11	A'	959	886	5.11
12	A'	799	738	0.72
13	A'	525	485	5.41
14	A"	3294	3043	17.35
15	A"	3280	3030	4.34
16	A"	1272	1175	0.12
17	A"	1230	1136	1.00
18	A"	1133	1047	7.06
19	A"	846	782	2.86
20	A"	548	506	6.70
21	A"	182	169	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.026	-0.271	0.000
C2	0.000	0.621	0.000
O3	-0.059	1.804	0.000
C4	1.079	-0.447	0.000
H5	1.703	-0.448	0.889
H6	1.703	-0.448	-0.889
C7	-0.116	-1.401	0.000
H8	-0.252	-2.003	-0.892
H9	-0.252	-2.003	0.892

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3594	2.2892	2.1126	2.8753	2.8753	1.4510	2.0964	2.0964
C2	1.3594		1.1847	1.5183	2.1984	2.1984	2.0252	2.7829	2.7829
O3	2.2892	1.1847		2.5226	2.9948	2.9948	3.2056	3.9150	3.9150
C4	2.1126	1.5183	2.5226		1.0859	1.0859	1.5292	2.2339	2.2339
H5	2.8753	2.1984	2.9948	1.0859		1.7783	2.2372	3.0679	2.4975
H6	2.8753	2.1984	2.9948	1.0859	1.7783		2.2372	2.4975	3.0679
C7	1.4510	2.0252	3.2056	1.5292	2.2372	2.2372		1.0851	1.0851
H8	2.0964	2.7829	3.9150	2.2339	3.0679	2.4975	1.0851		1.7849
H9	2.0964	2.7829	3.9150	2.2339	2.4975	3.0679	1.0851	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	128.132	O1	C2	C4	94.303
O1	C7	C4	90.248	O1	C7	H8	110.688
O1	C7	H9	110.688	C2	O1	C7	92.154
C2	C4	H5	114.142	C2	C4	H6	114.142
C2	C4	C7	83.295	O3	C2	C4	137.564
C4	C7	H8	116.374	C4	C7	H9	116.374
H5	C4	H6	109.936	H5	C4	C7	116.601
H6	C4	C7	116.601	H8	C7	H9	110.670

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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