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	hartrees
Energy at 0K	-262.209464
Energy at 298.15K	-262.214969
Nuclear repulsion energy	169.748548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3627	2962	3.94
2	A'	3591	2932	0.66
3	A'	2221	1814	162.92
4	A'	1813	1480	3.92
5	A'	1767	1443	2.99
6	A'	1602	1308	12.70
7	A'	1499	1224	1.05
8	A'	1355	1106	105.90
9	A'	1265	1033	23.78
10	A'	1177	961	0.42
11	A'	1060	865	5.99
12	A'	852	696	0.96
13	A'	531	434	11.94
14	A"	3756	3067	1.33
15	A"	3713	3032	1.25
16	A"	1407	1149	0.00
17	A"	1305	1066	2.75
18	A"	1204	983	7.84
19	A"	911	743	1.57
20	A"	551	450	6.61
21	A"	190	155	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	-1.047	-0.306	0.000
C2	0.000	0.643	0.000
O3	-0.084	1.843	0.000
C4	1.102	-0.443	0.000
H5	1.723	-0.460	0.891
H6	1.723	-0.460	-0.891
C7	-0.102	-1.416	0.000
H8	-0.199	-2.040	-0.892
H9	-0.199	-2.040	0.892

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.4127	2.3548	2.1528	2.9140	2.9140	1.4582	2.1268	2.1268
C2	1.4127		1.2034	1.5464	2.2316	2.2316	2.0616	2.8344	2.8344
O3	2.3548	1.2034		2.5752	3.0605	3.0605	3.2596	3.9862	3.9862
C4	2.1528	1.5464	2.5752		1.0866	1.0866	1.5479	2.2448	2.2448
H5	2.9140	2.2316	3.0605	1.0866		1.7818	2.2448	3.0612	2.4882
H6	2.9140	2.2316	3.0605	1.0866	1.7818		2.2448	2.4882	3.0612
C7	1.4582	2.0616	3.2596	1.5479	2.2448	2.2448		1.0931	1.0931
H8	2.1268	2.8344	3.9862	2.2448	3.0612	2.4882	1.0931		1.7847
H9	2.1268	2.8344	3.9862	2.2448	2.4882	3.0612	1.0931	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	128.161	O1	C2	C4	93.243
O1	C7	C4	91.422	O1	C7	H8	112.152
O1	C7	H9	112.152	C2	O1	C7	91.778
C2	C4	H5	114.766	C2	C4	H6	114.766
C2	C4	C7	83.557	O3	C2	C4	138.596
C4	C7	H8	115.341	C4	C7	H9	115.341
H5	C4	H6	110.154	H5	C4	C7	115.768
H6	C4	C7	115.768	H8	C7	H9	109.441

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

using model chemistry: HF/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	-0.243
2	C	0.320
3	O	-0.239
4	C	-0.148
5	H	0.084
6	H	0.084
7	C	-0.001
8	H	0.072
9	H	0.072

	x	y	z	Total
	1.795	-2.360	0.000	2.965
CHELPG
AIM
ESP

	x	y	z
x	2.261	-0.004	0.000
y	-0.004	4.085	0.000
z	0.000	0.000	1.878

<r²>	94.875
(<r²>)^1/2	9.740

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

using model chemistry: HF/STO-3G

States and conformations

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