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	hartrees
Energy at 0K	-267.092607
Energy at 298.15K	-267.098086
Nuclear repulsion energy	172.115357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	2983	1.64
2	A'	3119	2967	33.04
3	A'	1981	1885	458.23
4	A'	1542	1467	1.46
5	A'	1470	1398	13.08
6	A'	1372	1306	31.07
7	A'	1240	1180	16.36
8	A'	1150	1094	156.41
9	A'	1043	992	3.59
10	A'	993	945	88.83
11	A'	917	873	1.93
12	A'	766	729	0.73
13	A'	501	477	3.98
14	A"	3201	3046	6.65
15	A"	3181	3027	12.70
16	A"	1211	1153	0.04
17	A"	1173	1116	0.47
18	A"	1070	1019	4.75
19	A"	808	769	3.34
20	A"	520	495	3.15
21	A"	184	175	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.031	-0.276	0.000
C2	0.000	0.623	0.000
O3	-0.068	1.811	0.000
C4	1.084	-0.447	0.000
H5	1.710	-0.446	0.892
H6	1.710	-0.446	-0.892
C7	-0.109	-1.403	0.000
H8	-0.242	-2.010	-0.896
H9	-0.242	-2.010	0.896

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3675	2.2985	2.1211	2.8874	2.8874	1.4561	2.1051	2.1051
C2	1.3675		1.1902	1.5224	2.2055	2.2055	2.0289	2.7915	2.7915
O3	2.2985	1.1902		2.5342	3.0089	3.0089	3.2145	3.9284	3.9284
C4	2.1211	1.5224	2.5342		1.0903	1.0903	1.5289	2.2372	2.2372
H5	2.8874	2.2055	3.0089	1.0903		1.7846	2.2407	3.0749	2.5012
H6	2.8874	2.2055	3.0089	1.0903	1.7846		2.2407	2.5012	3.0749
C7	1.4561	2.0289	3.2145	1.5289	2.2407	2.2407		1.0905	1.0905
H8	2.1051	2.7915	3.9284	2.2372	3.0749	2.5012	1.0905		1.7928
H9	2.1051	2.7915	3.9284	2.2372	2.5012	3.0749	1.0905	1.7928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.827	O1	C2	C4	94.293
O1	C7	C4	90.535	O1	C7	H8	110.690
O1	C7	H9	110.690	C2	O1	C7	91.818
C2	C4	H5	114.141	C2	C4	H6	114.141
C2	C4	C7	83.355	O3	C2	C4	137.881
C4	C7	H8	116.317	C4	C7	H9	116.317
H5	C4	H6	109.847	H5	C4	C7	116.635
H6	C4	C7	116.635	H8	C7	H9	110.570

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

using model chemistry: mPW1PW91/6-31G**

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	-0.461
2	C	0.640
3	O	-0.440
4	C	-0.428
5	H	0.185
6	H	0.185
7	C	0.010
8	H	0.155
9	H	0.155

	x	y	z	Total
	2.059	-3.627	0.000	4.170
CHELPG
AIM
ESP

<r²>	93.519
(<r²>)^1/2	9.670

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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