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	hartrees
Energy at 0K	-267.059593
Energy at 298.15K	-267.065047
Nuclear repulsion energy	171.719191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2986	2.04
2	A'	3099	2970	34.24
3	A'	1962	1881	445.03
4	A'	1532	1469	1.54
5	A'	1462	1401	12.13
6	A'	1360	1303	28.25
7	A'	1230	1179	15.68
8	A'	1135	1088	154.53
9	A'	1033	990	2.36
10	A'	975	935	88.53
11	A'	908	870	1.59
12	A'	759	727	0.76
13	A'	496	475	3.79
14	A"	3181	3048	7.73
15	A"	3160	3029	13.02
16	A"	1203	1153	0.04
17	A"	1163	1115	0.40
18	A"	1063	1018	4.41
19	A"	805	771	3.22
20	A"	517	495	2.92
21	A"	184	176	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.034	-0.278	0.000
C2	0.000	0.624	0.000
O3	-0.069	1.815	0.000
C4	1.086	-0.447	0.000
H5	1.714	-0.446	0.893
H6	1.714	-0.446	-0.893
C7	-0.107	-1.407	0.000
H8	-0.240	-2.015	-0.898
H9	-0.240	-2.015	0.898

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3719	2.3044	2.1260	2.8938	2.8938	1.4607	2.1099	2.1099
C2	1.3719		1.1927	1.5252	2.2094	2.2094	2.0341	2.7977	2.7977
O3	2.3044	1.1927		2.5397	3.0152	3.0152	3.2222	3.9372	3.9372
C4	2.1260	1.5252	2.5397		1.0920	1.0920	1.5310	2.2408	2.2408
H5	2.8938	2.2094	3.0152	1.0920		1.7866	2.2438	3.0795	2.5051
H6	2.8938	2.2094	3.0152	1.0920	1.7866		2.2438	2.5051	3.0795
C7	1.4607	2.0341	3.2222	1.5310	2.2438	2.2438		1.0922	1.0922
H8	2.1099	2.7977	3.9372	2.2408	3.0795	2.5051	1.0922		1.7954
H9	2.1099	2.7977	3.9372	2.2408	2.5051	3.0795	1.0922	1.7954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.796	O1	C2	C4	94.268
O1	C7	C4	90.541	O1	C7	H8	110.654
O1	C7	H9	110.654	C2	O1	C7	91.741
C2	C4	H5	114.152	C2	C4	H6	114.152
C2	C4	C7	83.450	O3	C2	C4	137.937
C4	C7	H8	116.350	C4	C7	H9	116.350
H5	C4	H6	109.787	H5	C4	C7	116.626
H6	C4	C7	116.626	H8	C7	H9	110.561

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

using model chemistry: B3PW91/6-31G**

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	-0.453
2	C	0.630
3	O	-0.436
4	C	-0.418
5	H	0.181
6	H	0.181
7	C	0.010
8	H	0.153
9	H	0.153

	x	y	z	Total
	2.048	-3.602	0.000	4.143
CHELPG
AIM
ESP

<r²>	93.865
(<r²>)^1/2	9.688

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

using model chemistry: B3PW91/6-31G**

States and conformations

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