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	hartrees
Energy at 0K	-267.158937
Energy at 298.15K	-267.164253
Nuclear repulsion energy	169.674352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3007	2995	5.83
2	A'	3001	2990	36.75
3	A'	1847	1840	412.88
4	A'	1482	1477	0.89
5	A'	1422	1416	10.36
6	A'	1291	1286	11.74
7	A'	1183	1178	14.63
8	A'	1033	1029	147.63
9	A'	973	969	0.37
10	A'	867	863	55.05
11	A'	836	833	28.87
12	A'	718	716	2.23
13	A'	469	467	2.94
14	A"	3065	3053	26.07
15	A"	3050	3038	2.01
16	A"	1167	1163	0.04
17	A"	1113	1109	0.59
18	A"	1026	1022	2.16
19	A"	783	780	2.13
20	A"	499	498	2.27
21	A"	182	181	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.052	-0.284	0.000
C2	0.000	0.638	0.000
O3	-0.075	1.834	0.000
C4	1.097	-0.447	0.000
H5	1.728	-0.443	0.897
H6	1.728	-0.443	-0.897
C7	-0.094	-1.431	0.000
H8	-0.228	-2.035	-0.904
H9	-0.228	-2.035	0.904

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3985	2.3317	2.1546	2.9251	2.9251	1.4940	2.1361	2.1361
C2	1.3985		1.1979	1.5431	2.2269	2.2269	2.0709	2.8313	2.8313
O3	2.3317	1.1979		2.5644	3.0395	3.0395	3.2644	3.9761	3.9761
C4	2.1546	1.5431	2.5644		1.0967	1.0967	1.5444	2.2571	2.2571
H5	2.9251	2.2269	3.0395	1.0967		1.7936	2.2584	3.0993	2.5225
H6	2.9251	2.2269	3.0395	1.0967	1.7936		2.2584	2.5225	3.0993
C7	1.4940	2.0709	3.2644	1.5444	2.2584	2.2584		1.0958	1.0958
H8	2.1361	2.8313	3.9761	2.2571	3.0993	2.5225	1.0958		1.8080
H9	2.1361	2.8313	3.9761	2.2571	2.5225	3.0993	1.0958	1.8080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.641	O1	C2	C4	94.058
O1	C7	C4	90.310	O1	C7	H8	110.188
O1	C7	H9	110.188	C2	O1	C7	91.383
C2	C4	H5	113.971	C2	C4	H6	113.971
C2	C4	C7	84.249	O3	C2	C4	138.301
C4	C7	H8	116.466	C4	C7	H9	116.466
H5	C4	H6	109.710	H5	C4	C7	116.517
H6	C4	C7	116.517	H8	C7	H9	111.175

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

using model chemistry: BLYP/6-311G**

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	-0.267
2	C	0.301
3	O	-0.252
4	C	-0.327
5	H	0.148
6	H	0.148
7	C	0.002
8	H	0.124
9	H	0.124

	x	y	z	Total
	2.003	-3.427	0.000	3.969
CHELPG
AIM
ESP

	x	y	z
x	5.144	0.090	0.000
y	0.090	7.075	0.000
z	0.000	0.000	4.222

<r²>	96.094
(<r²>)^1/2	9.803

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

using model chemistry: BLYP/6-311G**

States and conformations

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