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	hartrees
Energy at 0K	-266.889835
Energy at 298.15K	-266.895281
HF Energy	-266.644070
Nuclear repulsion energy	171.170477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	2981	4.46
2	A'	3135	2976	30.76
3	A'	1933	1834	403.03
4	A'	1571	1491	2.87
5	A'	1507	1430	9.90
6	A'	1372	1303	21.93
7	A'	1257	1193	11.85
8	A'	1127	1070	158.48
9	A'	1034	981	0.81
10	A'	956	908	96.16
11	A'	908	861	2.58
12	A'	754	716	1.17
13	A'	492	467	3.73
14	A"	3206	3043	19.05
15	A"	3192	3029	3.60
16	A"	1228	1165	0.11
17	A"	1175	1115	0.47
18	A"	1083	1028	4.11
19	A"	819	778	2.26
20	A"	520	494	3.78
21	A"	180	171	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.035	-0.271	0.000
C2	0.000	0.626	0.000
O3	-0.057	1.820	0.000
C4	1.089	-0.456	0.000
H5	1.715	-0.464	0.893
H6	1.715	-0.464	-0.893
C7	-0.119	-1.409	0.000
H8	-0.254	-2.016	-0.896
H9	-0.254	-2.016	0.896

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3700	2.3084	2.1319	2.8983	2.8983	1.4608	2.1111	2.1111
C2	1.3700		1.1950	1.5347	2.2200	2.2200	2.0385	2.8013	2.8013
O3	2.3084	1.1950		2.5475	3.0257	3.0257	3.2292	3.9437	3.9437
C4	2.1319	1.5347	2.5475		1.0909	1.0909	1.5386	2.2451	2.2451
H5	2.8983	2.2200	3.0257	1.0909		1.7858	2.2482	3.0801	2.5072
H6	2.8983	2.2200	3.0257	1.0909	1.7858		2.2482	2.5072	3.0801
C7	1.4608	2.0385	3.2292	1.5386	2.2482	2.2482		1.0908	1.0908
H8	2.1111	2.8013	3.9437	2.2451	3.0801	2.5072	1.0908		1.7926
H9	2.1111	2.8013	3.9437	2.2451	2.5072	3.0801	1.0908	1.7926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	128.183	O1	C2	C4	94.266
O1	C7	C4	90.559	O1	C7	H8	110.828
O1	C7	H9	110.828	C2	O1	C7	92.071
C2	C4	H5	114.399	C2	C4	H6	114.399
C2	C4	C7	83.104	O3	C2	C4	137.551
C4	C7	H8	116.227	C4	C7	H9	116.227
H5	C4	H6	109.868	H5	C4	C7	116.487
H6	C4	C7	116.487	H8	C7	H9	110.509

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	O	-0.517
2	C	0.706
3	O	-0.474
4	C	-0.473
5	H	0.210
6	H	0.210
7	C	-0.023
8	H	0.181
9	H	0.181

	x	y	z
x	4.547	0.129	0.000
y	0.129	6.475	0.000
z	0.000	0.000	3.864

<r²>	94.582
(<r²>)^1/2	9.725

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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