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	hartrees
Energy at 0K	-263.647717
Energy at 298.15K	-263.652882
Nuclear repulsion energy	165.866880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	2991	1.90
2	A'	3305	2950	2.11
3	A'	1966	1754	128.82
4	A'	1649	1472	2.27
5	A'	1616	1442	2.90
6	A'	1411	1259	3.25
7	A'	1324	1182	5.25
8	A'	1124	1003	102.24
9	A'	1092	974	7.23
10	A'	1058	944	3.23
11	A'	928	828	3.97
12	A'	753	672	1.60
13	A'	464	414	4.82
14	A"	3476	3102	0.19
15	A"	3422	3054	2.14
16	A"	1276	1138	0.00
17	A"	1170	1044	0.76
18	A"	1077	961	3.04
19	A"	840	750	2.29
20	A"	485	433	1.34
21	A"	188	168	0.04

Atom	x (Å)	y (Å)	z (Å)
O1	-1.077	-0.319	0.000
C2	0.000	0.657	0.000
O3	-0.096	1.891	0.000
C4	1.121	-0.453	0.000
H5	1.751	-0.471	0.904
H6	1.751	-0.471	-0.904
C7	-0.081	-1.451	0.000
H8	-0.182	-2.080	-0.908
H9	-0.182	-2.080	0.908

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.4531	2.4178	2.2014	2.9728	2.9728	1.5077	2.1739	2.1739
C2	1.4531		1.2377	1.5776	2.2708	2.2708	2.1094	2.8893	2.8893
O3	2.4178	1.2377		2.6411	3.1317	3.1317	3.3418	4.0743	4.0743
C4	2.2014	1.5776	2.6411		1.1026	1.1026	1.5614	2.2731	2.2731
H5	2.9728	2.2708	3.1317	1.1026		1.8087	2.2658	3.1001	2.5152
H6	2.9728	2.2708	3.1317	1.1026	1.8087		2.2658	2.5152	3.1001
C7	1.5077	2.1094	3.3418	1.5614	2.2658	2.2658		1.1093	1.1093
H8	2.1739	2.8893	4.0743	2.2731	3.1001	2.5152	1.1093		1.8161
H9	2.1739	2.8893	4.0743	2.2731	2.5152	3.1001	1.1093	1.8161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.752	O1	C2	C4	93.072
O1	C7	C4	91.641	O1	C7	H8	111.430
O1	C7	H9	111.430	C2	O1	C7	90.845
C2	C4	H5	114.673	C2	C4	H6	114.673
C2	C4	C7	84.442	O3	C2	C4	139.176
C4	C7	H8	115.631	C4	C7	H9	115.631
H5	C4	H6	110.204	H5	C4	C7	115.457
H6	C4	C7	115.457	H8	C7	H9	109.885

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

using model chemistry: B3LYP/STO-3G

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	-0.163
2	C	0.215
3	O	-0.191
4	C	-0.167
5	H	0.093
6	H	0.093
7	C	-0.054
8	H	0.087
9	H	0.087

	x	y	z	Total
	1.450	-2.311	0.000	2.729
CHELPG
AIM
ESP

	x	y	z
x	2.534	0.048	0.000
y	0.048	4.459	0.000
z	0.000	0.000	1.956

<r²>	98.171
(<r²>)^1/2	9.908

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

using model chemistry: B3LYP/STO-3G

States and conformations

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