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	hartrees
Energy at 0K	-267.152915
Energy at 298.15K	-267.158390
Nuclear repulsion energy	172.220597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	2981	2.43
2	A'	3084	2966	33.50
3	A'	1936	1862	486.34
4	A'	1518	1460	0.68
5	A'	1447	1391	12.71
6	A'	1348	1296	23.65
7	A'	1221	1174	14.43
8	A'	1124	1081	150.10
9	A'	1027	988	1.15
10	A'	961	924	97.90
11	A'	903	868	1.85
12	A'	758	729	1.02
13	A'	498	479	3.33
14	A"	3160	3038	7.31
15	A"	3140	3019	9.42
16	A"	1201	1155	0.00
17	A"	1160	1115	0.95
18	A"	1059	1018	3.07
19	A"	799	768	2.78
20	A"	519	499	3.13
21	A"	187	180	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.031	-0.277	0.000
C2	0.000	0.625	0.000
O3	-0.071	1.808	0.000
C4	1.082	-0.444	0.000
H5	1.708	-0.440	0.891
H6	1.708	-0.440	-0.891
C7	-0.104	-1.406	0.000
H8	-0.237	-2.010	-0.896
H9	-0.237	-2.010	0.896

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3696	2.2952	2.1197	2.8845	2.8845	1.4605	2.1058	2.1058
C2	1.3696		1.1852	1.5209	2.2011	2.2011	2.0331	2.7926	2.7926
O3	2.2952	1.1852		2.5298	3.0021	3.0021	3.2137	3.9247	3.9247
C4	2.1197	1.5209	2.5298		1.0883	1.0883	1.5273	2.2351	2.2351
H5	2.8845	2.2011	3.0021	1.0883		1.7811	2.2378	3.0719	2.4990
H6	2.8845	2.2011	3.0021	1.0883	1.7811		2.2378	2.4990	3.0719
C7	1.4605	2.0331	3.2137	1.5273	2.2378	2.2378		1.0886	1.0886
H8	2.1058	2.7926	3.9247	2.2351	3.0719	2.4990	1.0886		1.7919
H9	2.1058	2.7926	3.9247	2.2351	2.4990	3.0719	1.0886	1.7919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.751	O1	C2	C4	94.189
O1	C7	C4	90.355	O1	C7	H8	110.553
O1	C7	H9	110.553	C2	O1	C7	91.787
C2	C4	H5	114.015	C2	C4	H6	114.015
C2	C4	C7	83.669	O3	C2	C4	138.060
C4	C7	H8	116.384	C4	C7	H9	116.384
H5	C4	H6	109.825	H5	C4	C7	116.638
H6	C4	C7	116.638	H8	C7	H9	110.772

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.217
2	C	0.275
3	O	-0.252
4	C	-0.250
5	H	0.113
6	H	0.113
7	C	0.055
8	H	0.082
9	H	0.082

<r²>	93.643
(<r²>)^1/2	9.677

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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