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	hartrees
Energy at 0K	-265.744600
Energy at 298.15K	-265.750305
Nuclear repulsion energy	174.166237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	2947	10.21
2	A'	3228	2939	38.37
3	A'	2083	1896	667.51
4	A'	1656	1507	2.29
5	A'	1582	1441	14.68
6	A'	1495	1361	43.60
7	A'	1354	1233	8.00
8	A'	1250	1138	174.81
9	A'	1099	1000	91.06
10	A'	1073	976	64.63
11	A'	969	882	4.63
12	A'	827	753	0.29
13	A'	545	496	5.31
14	A"	3296	3000	22.94
15	A"	3278	2985	4.68
16	A"	1308	1190	0.05
17	A"	1271	1157	2.65
18	A"	1169	1064	6.50
19	A"	856	780	3.18
20	A"	572	521	9.35
21	A"	191	174	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.010	-0.260	0.000
C2	0.000	0.621	0.000
O3	-0.057	1.786	0.000
C4	1.077	-0.448	0.000
H5	1.694	-0.451	0.885
H6	1.694	-0.451	-0.885
C7	-0.128	-1.394	0.000
H8	-0.269	-1.990	-0.887
H9	-0.269	-1.990	0.887

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3407	2.2571	2.0957	2.8521	2.8521	1.4365	2.0813	2.0813
C2	1.3407		1.1661	1.5176	2.1917	2.1917	2.0190	2.7714	2.7714
O3	2.2571	1.1661		2.5054	2.9758	2.9758	3.1804	3.8850	3.8850
C4	2.0957	1.5176	2.5054		1.0790	1.0790	1.5317	2.2308	2.2308
H5	2.8521	2.1917	2.9758	1.0790		1.7697	2.2344	3.0598	2.4945
H6	2.8521	2.1917	2.9758	1.0790	1.7697		2.2344	2.4945	3.0598
C7	1.4365	2.0190	3.1804	1.5317	2.2344	2.2344		1.0784	1.0784
H8	2.0813	2.7714	3.8850	2.2308	3.0598	2.4945	1.0784		1.7742
H9	2.0813	2.7714	3.8850	2.2308	2.4945	3.0598	1.0784	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	128.282	O1	C2	C4	94.105
O1	C7	C4	89.768	O1	C7	H8	110.899
O1	C7	H9	110.899	C2	O1	C7	93.205
C2	C4	H5	114.079	C2	C4	H6	114.079
C2	C4	C7	82.921	O3	C2	C4	137.612
C4	C7	H8	116.371	C4	C7	H9	116.371
H5	C4	H6	110.192	H5	C4	C7	116.642
H6	C4	C7	116.642	H8	C7	H9	110.699

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.420
2	C	0.511
3	O	-0.616
4	C	-0.464
5	H	0.311
6	H	0.311
7	C	-0.314
8	H	0.341
9	H	0.341

	x	y	z	Total
	2.168	-4.120	0.000	4.656
CHELPG
AIM
ESP

	x	y	z
x	5.360	0.033	0.000
y	0.033	6.792	0.000
z	0.000	0.000	4.490

<r²>	92.404
(<r²>)^1/2	9.613

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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