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	hartrees
Energy at 0K	-267.252966
Energy at 298.15K	-267.258418
HF Energy	-267.252966
Nuclear repulsion energy	171.566248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	2986	4.22
2	A'	3088	2982	30.47
3	A'	1914	1848	506.85
4	A'	1528	1476	1.09
5	A'	1464	1413	12.56
6	A'	1351	1305	17.76
7	A'	1231	1188	18.12
8	A'	1105	1067	166.85
9	A'	1011	976	0.41
10	A'	930	898	103.36
11	A'	887	857	3.99
12	A'	752	726	1.12
13	A'	494	477	3.46
14	A"	3155	3046	16.07
15	A"	3140	3032	2.10
16	A"	1205	1163	0.06
17	A"	1161	1121	0.67
18	A"	1067	1030	3.18
19	A"	805	777	2.66
20	A"	522	504	4.26
21	A"	183	177	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.033	-0.267	0.000
C2	0.000	0.627	0.000
O3	-0.057	1.812	0.000
C4	1.087	-0.454	0.000
H5	1.711	-0.458	0.891
H6	1.711	-0.458	-0.891
C7	-0.120	-1.409	0.000
H8	-0.253	-2.014	-0.896
H9	-0.253	-2.014	0.896

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3656	2.2962	2.1276	2.8915	2.8915	1.4619	2.1122	2.1122
C2	1.3656		1.1863	1.5328	2.2137	2.2137	2.0393	2.7995	2.7995
O3	2.2962	1.1863		2.5380	3.0120	3.0120	3.2212	3.9336	3.9336
C4	2.1276	1.5328	2.5380		1.0885	1.0885	1.5389	2.2423	2.2423
H5	2.8915	2.2137	3.0120	1.0885		1.7830	2.2480	3.0775	2.5055
H6	2.8915	2.2137	3.0120	1.0885	1.7830		2.2480	2.5055	3.0775
C7	1.4619	2.0393	3.2212	1.5389	2.2480	2.2480		1.0886	1.0886
H8	2.1122	2.7995	3.9336	2.2423	3.0775	2.5055	1.0886		1.7910
H9	2.1122	2.7995	3.9336	2.2423	2.5055	3.0775	1.0886	1.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	128.134	O1	C2	C4	94.282
O1	C7	C4	90.275	O1	C7	H8	110.970
O1	C7	H9	110.970	C2	O1	C7	92.248
C2	C4	H5	114.165	C2	C4	H6	114.165
C2	C4	C7	83.195	O3	C2	C4	137.584
C4	C7	H8	116.114	C4	C7	H9	116.114
H5	C4	H6	109.961	H5	C4	C7	116.604
H6	C4	C7	116.604	H8	C7	H9	110.690

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

using model chemistry: B3LYP/TZVP

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	-0.161
2	C	0.210
3	O	-0.273
4	C	-0.249
5	H	0.166
6	H	0.166
7	C	-0.131
8	H	0.136
9	H	0.136

	x	y	z	Total
	2.220	-3.811	0.000	4.410
CHELPG
AIM
ESP

	x	y	z
x	5.317	0.099	0.000
y	0.099	7.228	0.000
z	0.000	0.000	4.404

<r²>	94.564
(<r²>)^1/2	9.724

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

using model chemistry: B3LYP/TZVP

States and conformations

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