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	hartrees
Energy at 0K	-266.871222
Energy at 298.15K	-266.876553
Nuclear repulsion energy	170.168883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3025	3008	2.78
2	A'	3002	2985	34.14
3	A'	1883	1872	402.88
4	A'	1442	1434	0.59
5	A'	1372	1365	12.10
6	A'	1285	1278	23.60
7	A'	1164	1157	13.99
8	A'	1066	1060	126.36
9	A'	1003	997	0.92
10	A'	906	901	78.74
11	A'	876	871	0.74
12	A'	728	724	1.09
13	A'	474	472	2.97
14	A"	3091	3073	5.77
15	A"	3064	3046	14.17
16	A"	1148	1141	0.04
17	A"	1102	1095	0.42
18	A"	1007	1001	1.97
19	A"	770	766	2.72
20	A"	494	491	1.08
21	A"	180	179	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.044	-0.289	0.000
C2	0.000	0.631	0.000
O3	-0.083	1.830	0.000
C4	1.094	-0.444	0.000
H5	1.732	-0.438	0.904
H6	1.732	-0.438	-0.904
C7	-0.094	-1.418	0.000
H8	-0.225	-2.035	-0.910
H9	-0.225	-2.035	0.910

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3912	2.3266	2.1442	2.9234	2.9234	1.4757	2.1325	2.1325
C2	1.3912		1.2024	1.5339	2.2270	2.2270	2.0504	2.8255	2.8255
O3	2.3266	1.2024		2.5609	3.0424	3.0424	3.2478	3.9732	3.9732
C4	2.1442	1.5339	2.5609		1.1064	1.1064	1.5360	2.2583	2.2583
H5	2.9234	2.2270	3.0424	1.1064		1.8083	2.2605	3.1099	2.5260
H6	2.9234	2.2270	3.0424	1.1064	1.8083		2.2605	2.5260	3.1099
C7	1.4757	2.0504	3.2478	1.5360	2.2605	2.2605		1.1073	1.1073
H8	2.1325	2.8255	3.9732	2.2583	3.1099	2.5260	1.1073		1.8197
H9	2.1325	2.8255	3.9732	2.2583	2.5260	3.1099	1.1073	1.8197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.406	O1	C2	C4	94.156
O1	C7	C4	90.764	O1	C7	H8	110.479
O1	C7	H9	110.479	C2	O1	C7	91.269
C2	C4	H5	114.037	C2	C4	H6	114.037
C2	C4	C7	83.811	O3	C2	C4	138.437
C4	C7	H8	116.438	C4	C7	H9	116.438
H5	C4	H6	109.621	H5	C4	C7	116.692
H6	C4	C7	116.692	H8	C7	H9	110.506

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.217
2	C	0.155
3	O	-0.165
4	C	-0.129
5	H	0.068
6	H	0.068
7	C	0.119
8	H	0.051
9	H	0.051

	x	y	z	Total
	1.849	-3.243	0.000	3.733
CHELPG
AIM
ESP

	x	y	z
x	4.952	0.093	0.000
y	0.093	6.853	0.000
z	0.000	0.000	4.128

<r²>	95.312
(<r²>)^1/2	9.763

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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