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	hartrees
Energy at 0K	-267.063785
Energy at 298.15K	-267.069240
Nuclear repulsion energy	172.205810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	2986	1.89
2	A'	3106	2966	33.40
3	A'	1975	1886	451.56
4	A'	1533	1464	1.55
5	A'	1460	1394	12.40
6	A'	1365	1304	32.76
7	A'	1230	1175	16.33
8	A'	1144	1092	150.65
9	A'	1041	994	3.47
10	A'	992	947	87.26
11	A'	913	872	2.12
12	A'	760	725	0.81
13	A'	499	476	3.94
14	A"	3193	3049	5.63
15	A"	3168	3025	14.37
16	A"	1203	1148	0.04
17	A"	1165	1113	0.46
18	A"	1061	1013	4.45
19	A"	803	767	3.10
20	A"	515	492	3.01
21	A"	179	171	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.030	-0.277	0.000
C2	0.000	0.622	0.000
O3	-0.069	1.810	0.000
C4	1.083	-0.446	0.000
H5	1.709	-0.445	0.892
H6	1.709	-0.445	-0.892
C7	-0.107	-1.402	0.000
H8	-0.239	-2.009	-0.896
H9	-0.239	-2.009	0.896

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3674	2.2985	2.1200	2.8860	2.8860	1.4551	2.1042	2.1042
C2	1.3674		1.1907	1.5204	2.2033	2.2033	2.0262	2.7892	2.7892
O3	2.2985	1.1907		2.5329	3.0072	3.0072	3.2124	3.9266	3.9266
C4	2.1200	1.5204	2.5329		1.0899	1.0899	1.5264	2.2347	2.2347
H5	2.8860	2.2033	3.0072	1.0899		1.7839	2.2382	3.0722	2.4983
H6	2.8860	2.2033	3.0072	1.0899	1.7839		2.2382	2.4983	3.0722
C7	1.4551	2.0262	3.2124	1.5264	2.2382	2.2382		1.0903	1.0903
H8	2.1042	2.7892	3.9266	2.2347	3.0722	2.4983	1.0903		1.7919
H9	2.1042	2.7892	3.9266	2.2347	2.4983	3.0722	1.0903	1.7919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.786	O1	C2	C4	94.314
O1	C7	C4	90.607	O1	C7	H8	110.695
O1	C7	H9	110.695	C2	O1	C7	91.705
C2	C4	H5	114.134	C2	C4	H6	114.134
C2	C4	C7	83.373	O3	C2	C4	137.899
C4	C7	H8	116.312	C4	C7	H9	116.312
H5	C4	H6	109.843	H5	C4	C7	116.638
H6	C4	C7	116.638	H8	C7	H9	110.522

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

using model chemistry: B1B95/6-31G**

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	-0.454
2	C	0.619
3	O	-0.430
4	C	-0.396
5	H	0.173
6	H	0.173
7	C	0.026
8	H	0.145
9	H	0.145

	x	y	z	Total
	2.038	-3.580	0.000	4.119
CHELPG
AIM
ESP

	x	y	z
x	4.592	0.120	0.000
y	0.120	6.448	0.000
z	0.000	0.000	3.920

<r²>	93.418
(<r²>)^1/2	9.665

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

using model chemistry: B1B95/6-31G**

States and conformations

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