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	hartrees
Energy at 0K	-263.551498
Energy at 298.15K	-263.556493
Nuclear repulsion energy	163.725254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	2999	0.59
2	A'	3195	2956	4.20
3	A'	1873	1733	106.22
4	A'	1600	1480	2.82
5	A'	1573	1456	1.94
6	A'	1345	1244	1.82
7	A'	1269	1174	5.51
8	A'	1038	960	65.17
9	A'	1029	952	13.34
10	A'	996	922	17.17
11	A'	872	807	3.62
12	A'	713	660	1.82
13	A'	435	403	3.21
14	A"	3364	3112	0.10
15	A"	3309	3062	3.89
16	A"	1236	1143	0.00
17	A"	1121	1037	0.46
18	A"	1035	958	1.88
19	A"	817	756	1.93
20	A"	457	423	0.50
21	A"	184	170	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	-1.094	-0.328	0.000
C2	0.000	0.668	0.000
O3	-0.101	1.917	0.000
C4	1.133	-0.458	0.000
H5	1.769	-0.475	0.911
H6	1.769	-0.475	-0.911
C7	-0.070	-1.470	0.000
H8	-0.173	-2.103	-0.916
H9	-0.173	-2.103	0.916

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.4801	2.4553	2.2307	3.0078	3.0078	1.5341	2.1989	2.1989
C2	1.4801		1.2530	1.5971	2.2946	2.2946	2.1399	2.9234	2.9234
O3	2.4553	1.2530		2.6764	3.1702	3.1702	3.3878	4.1234	4.1234
C4	2.2307	1.5971	2.6764		1.1110	1.1110	1.5724	2.2910	2.2910
H5	3.0078	2.2946	3.1702	1.1110		1.8217	2.2806	3.1232	2.5334
H6	3.0078	2.2946	3.1702	1.1110	1.8217		2.2806	2.5334	3.1232
C7	1.5341	2.1399	3.3878	1.5724	2.2806	2.2806		1.1174	1.1174
H8	2.1989	2.9234	4.1234	2.2910	3.1232	2.5334	1.1174		1.8312
H9	2.1989	2.9234	4.1234	2.2910	2.5334	3.1232	1.1174	1.8312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.685	O1	C2	C4	92.843
O1	C7	C4	91.785	O1	C7	H8	111.086
O1	C7	H9	111.086	C2	O1	C7	90.444
C2	C4	H5	114.645	C2	C4	H6	114.645
C2	C4	C7	84.928	O3	C2	C4	139.472
C4	C7	H8	115.773	C4	C7	H9	115.773
H5	C4	H6	110.136	H5	C4	C7	115.324
H6	C4	C7	115.324	H8	C7	H9	110.053

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

using model chemistry: BLYP/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	-0.135
2	C	0.179
3	O	-0.171
4	C	-0.160
5	H	0.089
6	H	0.089
7	C	-0.058
8	H	0.084
9	H	0.084

	x	y	z	Total
	1.305	-2.225	0.000	2.579
CHELPG
AIM
ESP

	x	y	z
x	2.673	0.046	0.000
y	0.046	4.666	0.000
z	0.000	0.000	2.003

<r²>	100.236
(<r²>)^1/2	10.012

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

using model chemistry: BLYP/STO-3G

States and conformations

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