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	hartrees
Energy at 0K	-267.084560
Energy at 298.15K	-267.089860
Nuclear repulsion energy	169.343596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3021	2998	4.42
2	A'	3010	2987	36.88
3	A'	1862	1848	370.41
4	A'	1494	1483	2.70
5	A'	1433	1422	6.94
6	A'	1299	1289	17.59
7	A'	1187	1178	9.97
8	A'	1050	1041	136.89
9	A'	978	971	0.58
10	A'	875	868	68.81
11	A'	848	842	13.38
12	A'	719	713	1.73
13	A'	466	462	2.89
14	A"	3079	3056	19.56
15	A"	3063	3040	8.31
16	A"	1170	1161	0.08
17	A"	1114	1105	0.24
18	A"	1027	1019	2.57
19	A"	783	777	2.05
20	A"	496	492	2.25
21	A"	180	179	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.053	-0.286	0.000
C2	0.000	0.636	0.000
O3	-0.077	1.840	0.000
C4	1.099	-0.448	0.000
H5	1.733	-0.446	0.898
H6	1.733	-0.446	-0.898
C7	-0.095	-1.430	0.000
H8	-0.228	-2.041	-0.904
H9	-0.228	-2.041	0.904

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3998	2.3396	2.1575	2.9309	2.9309	1.4918	2.1389	2.1389
C2	1.3998		1.2059	1.5440	2.2320	2.2320	2.0690	2.8348	2.8348
O3	2.3396	1.2059		2.5724	3.0508	3.0508	3.2703	3.9873	3.9873
C4	2.1575	1.5440	2.5724		1.0993	1.0993	1.5460	2.2614	2.2614
H5	2.9309	2.2320	3.0508	1.0993		1.7962	2.2618	3.1040	2.5270
H6	2.9309	2.2320	3.0508	1.0993	1.7962		2.2618	2.5270	3.1040
C7	1.4918	2.0690	3.2703	1.5460	2.2618	2.2618		1.0990	1.0990
H8	2.1389	2.8348	3.9873	2.2614	3.1040	2.5270	1.0990		1.8086
H9	2.1389	2.8348	3.9873	2.2614	2.5270	3.1040	1.0990	1.8086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.605	O1	C2	C4	94.129
O1	C7	C4	90.486	O1	C7	H8	110.378
O1	C7	H9	110.378	C2	O1	C7	91.316
C2	C4	H5	114.155	C2	C4	H6	114.155
C2	C4	C7	84.068	O3	C2	C4	138.266
C4	C7	H8	116.494	C4	C7	H9	116.494
H5	C4	H6	109.570	H5	C4	C7	116.513
H6	C4	C7	116.513	H8	C7	H9	110.743

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

using model chemistry: BLYP/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	-0.412
2	C	0.561
3	O	-0.400
4	C	-0.301
5	H	0.133
6	H	0.133
7	C	0.059
8	H	0.113
9	H	0.113

	x	y	z	Total
	1.965	-3.399	0.000	3.926
CHELPG
AIM
ESP

<r²>	96.093
(<r²>)^1/2	9.803

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

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

States and conformations

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