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	hartrees
Energy at 0K	-267.255432
Energy at 298.15K	-267.260888
Nuclear repulsion energy	171.817116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	2983	2.85
2	A'	3077	2976	31.69
3	A'	1913	1850	517.39
4	A'	1525	1474	0.68
5	A'	1460	1412	12.05
6	A'	1344	1300	19.42
7	A'	1226	1185	11.93
8	A'	1107	1071	152.99
9	A'	1012	979	0.66
10	A'	937	906	104.94
11	A'	888	859	3.05
12	A'	753	728	1.37
13	A'	493	477	3.24
14	A"	3144	3040	12.39
15	A"	3129	3025	3.48
16	A"	1203	1164	0.00
17	A"	1160	1122	1.18
18	A"	1064	1029	2.80
19	A"	801	775	2.44
20	A"	521	504	4.54
21	A"	187	181	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.033	-0.275	0.000
C2	0.000	0.628	0.000
O3	-0.070	1.812	0.000
C4	1.085	-0.445	0.000
H5	1.710	-0.442	0.890
H6	1.710	-0.442	-0.890
C7	-0.104	-1.413	0.000
H8	-0.242	-2.013	-0.896
H9	-0.242	-2.013	0.896

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3724	2.2984	2.1246	2.8884	2.8884	1.4685	2.1090	2.1090
C2	1.3724		1.1852	1.5265	2.2051	2.2051	2.0441	2.7998	2.7998
O3	2.2984	1.1852		2.5353	3.0067	3.0067	3.2248	3.9320	3.9320
C4	2.1246	1.5265	2.5353		1.0875	1.0875	1.5331	2.2407	2.2407
H5	2.8884	2.2051	3.0067	1.0875		1.7798	2.2418	3.0766	2.5053
H6	2.8884	2.2051	3.0067	1.0875	1.7798		2.2418	2.5053	3.0766
C7	1.4685	2.0441	3.2248	1.5331	2.2418	2.2418		1.0870	1.0870
H8	2.1090	2.7998	3.9320	2.2407	3.0766	2.5053	1.0870		1.7918
H9	2.1090	2.7998	3.9320	2.2407	2.5053	3.0766	1.0870	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.806	O1	C2	C4	94.106
O1	C7	C4	90.087	O1	C7	H8	110.343
O1	C7	H9	110.343	C2	O1	C7	91.968
C2	C4	H5	113.988	C2	C4	H6	113.988
C2	C4	C7	83.839	O3	C2	C4	138.088
C4	C7	H8	116.523	C4	C7	H9	116.523
H5	C4	H6	109.833	H5	C4	C7	116.589
H6	C4	C7	116.589	H8	C7	H9	111.010

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.579
2	C	1.020
3	O	-0.730
4	C	-0.516
5	H	0.171
6	H	0.171
7	C	0.146
8	H	0.158
9	H	0.158

	x	y	z	Total
	2.097	-3.801	0.000	4.341
CHELPG
AIM
ESP

	x	y	z
x	5.951	0.018	0.000
y	0.018	7.626	0.000
z	0.000	0.000	4.784

<r²>	94.396
(<r²>)^1/2	9.716

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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