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	hartrees
Energy at 0K	-267.069663
Energy at 298.15K	-267.075116
Nuclear repulsion energy	171.645231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	2990	1.90
2	A'	3104	2980	32.65
3	A'	1935	1858	525.68
4	A'	1525	1464	1.08
5	A'	1456	1398	14.55
6	A'	1353	1299	26.44
7	A'	1229	1180	16.43
8	A'	1132	1087	163.14
9	A'	1030	989	0.98
10	A'	968	929	99.27
11	A'	906	870	2.47
12	A'	756	725	0.58
13	A'	494	474	3.87
14	A"	3182	3055	8.23
15	A"	3166	3040	7.09
16	A"	1200	1152	0.04
17	A"	1160	1113	0.95
18	A"	1063	1020	3.44
19	A"	804	772	3.19
20	A"	518	497	3.64
21	A"	184	177	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.034	-0.277	0.000
C2	0.000	0.624	0.000
O3	-0.068	1.816	0.000
C4	1.085	-0.446	0.000
H5	1.712	-0.443	0.894
H6	1.712	-0.443	-0.894
C7	-0.106	-1.410	0.000
H8	-0.243	-2.014	-0.899
H9	-0.243	-2.014	0.899

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3713	2.3053	2.1255	2.8926	2.8926	1.4643	2.1090	2.1090
C2	1.3713		1.1943	1.5239	2.2065	2.2065	2.0364	2.7969	2.7969
O3	2.3053	1.1943		2.5393	3.0120	3.0120	3.2262	3.9376	3.9376
C4	2.1255	1.5239	2.5393		1.0921	1.0921	1.5319	2.2425	2.2425
H5	2.8926	2.2065	3.0120	1.0921		1.7881	2.2448	3.0832	2.5080
H6	2.8926	2.2065	3.0120	1.0921	1.7881		2.2448	2.5080	3.0832
C7	1.4643	2.0364	3.2262	1.5319	2.2448	2.2448		1.0917	1.0917
H8	2.1090	2.7969	3.9376	2.2425	3.0832	2.5080	1.0917		1.7985
H9	2.1090	2.7969	3.9376	2.2425	2.5080	3.0832	1.0917	1.7985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.799	O1	C2	C4	94.328
O1	C7	C4	90.346	O1	C7	H8	110.354
O1	C7	H9	110.354	C2	O1	C7	91.744
C2	C4	H5	114.001	C2	C4	H6	114.001
C2	C4	C7	83.581	O3	C2	C4	137.872
C4	C7	H8	116.465	C4	C7	H9	116.465
H5	C4	H6	109.904	H5	C4	C7	116.635
H6	C4	C7	116.635	H8	C7	H9	110.921

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

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

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	-0.321
2	C	0.351
3	O	-0.447
4	C	-0.243
5	H	0.204
6	H	0.204
7	C	-0.091
8	H	0.172
9	H	0.172

	x	y	z	Total
	2.227	-3.915	0.000	4.504
CHELPG
AIM
ESP

<r²>	94.388
(<r²>)^1/2	9.715

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

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

States and conformations

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