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	hartrees
Energy at 0K	-267.100766
Energy at 298.15K	-267.106060
Nuclear repulsion energy	169.190228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3019	3003	8.06
2	A'	3016	3000	30.65
3	A'	1827	1817	466.34
4	A'	1483	1475	1.67
5	A'	1425	1418	10.38
6	A'	1289	1282	15.56
7	A'	1186	1179	12.39
8	A'	1043	1037	149.32
9	A'	974	969	0.08
10	A'	869	865	63.10
11	A'	839	834	30.38
12	A'	714	710	2.24
13	A'	463	461	3.04
14	A"	3083	3066	19.64
15	A"	3067	3051	0.82
16	A"	1165	1159	0.09
17	A"	1109	1103	0.73
18	A"	1027	1021	1.97
19	A"	783	779	2.27
20	A"	497	494	3.13
21	A"	181	180	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-1.054	-0.286	0.000
C2	0.000	0.636	0.000
O3	-0.075	1.842	0.000
C4	1.098	-0.448	0.000
H5	1.731	-0.442	0.899
H6	1.731	-0.442	-0.899
C7	-0.093	-1.436	0.000
H8	-0.233	-2.040	-0.907
H9	-0.233	-2.040	0.907

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3994	2.3416	2.1576	2.9302	2.9302	1.4985	2.1384	2.1384
C2	1.3994		1.2084	1.5422	2.2281	2.2281	2.0732	2.8341	2.8341
O3	2.3416	1.2084		2.5719	3.0464	3.0464	3.2772	3.9887	3.9887
C4	2.1576	1.5422	2.5719		1.0996	1.0996	1.5474	2.2642	2.2642
H5	2.9302	2.2281	3.0464	1.0996		1.7983	2.2634	3.1095	2.5314
H6	2.9302	2.2281	3.0464	1.0996	1.7983		2.2634	2.5314	3.1095
C7	1.4985	2.0732	3.2772	1.5474	2.2634	2.2634		1.0983	1.0983
H8	2.1384	2.8341	3.9887	2.2642	3.1095	2.5314	1.0983		1.8135
H9	2.1384	2.8341	3.9887	2.2642	2.5314	3.1095	1.0983	1.8135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.620	O1	C2	C4	94.230
O1	C7	C4	90.189	O1	C7	H8	109.912
O1	C7	H9	109.912	C2	O1	C7	91.288
C2	C4	H5	113.951	C2	C4	H6	113.951
C2	C4	C7	84.293	O3	C2	C4	138.150
C4	C7	H8	116.669	C4	C7	H9	116.669
H5	C4	H6	109.711	H5	C4	C7	116.517
H6	C4	C7	116.517	H8	C7	H9	111.290

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

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

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	O	-0.315
2	C	0.387
3	O	-0.432
4	C	-0.259
5	H	0.180
6	H	0.180
7	C	-0.047
8	H	0.154
9	H	0.154

	x	y	z	Total
	2.236	-3.824	0.000	4.429
CHELPG
AIM
ESP

<r²>	96.931
(<r²>)^1/2	9.845

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

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

States and conformations

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