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	hartrees
Energy at 0K	-265.605638
Energy at 298.15K	-265.611032
Nuclear repulsion energy	169.015552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3009	15.97
2	A'	3140	2997	5.75
3	A'	1940	1852	332.78
4	A'	1563	1492	0.40
5	A'	1495	1427	17.10
6	A'	1327	1267	2.87
7	A'	1266	1209	29.40
8	A'	1052	1004	141.52
9	A'	999	953	10.72
10	A'	909	867	77.44
11	A'	879	839	1.69
12	A'	739	706	2.42
13	A'	483	461	3.86
14	A"	3225	3079	11.30
15	A"	3201	3055	0.66
16	A"	1237	1181	0.03
17	A"	1136	1085	0.28
18	A"	1071	1023	4.50
19	A"	813	776	6.03
20	A"	521	497	1.15
21	A"	169	161	0.06

Atom	x (Å)	y (Å)	z (Å)
O1	-1.059	-0.296	0.000
C2	0.000	0.645	0.000
O3	-0.088	1.843	0.000
C4	1.096	-0.439	0.000
H5	1.714	-0.432	0.898
H6	1.714	-0.432	-0.898
C7	-0.076	-1.444	0.000
H8	-0.184	-2.040	-0.903
H9	-0.184	-2.040	0.903

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.4171	2.3490	2.1597	2.9187	2.9187	1.5121	2.1501	2.1501
C2	1.4171		1.2008	1.5411	2.2151	2.2151	2.0907	2.8390	2.8390
O3	2.3490	1.2008		2.5701	3.0382	3.0382	3.2870	3.9876	3.9876
C4	2.1597	1.5411	2.5701		1.0908	1.0908	1.5437	2.2403	2.2403
H5	2.9187	2.2151	3.0382	1.0908		1.7967	2.2438	3.0717	2.4880
H6	2.9187	2.2151	3.0382	1.0908	1.7967		2.2438	2.4880	3.0717
C7	1.5121	2.0907	3.2870	1.5437	2.2438	2.2438		1.0874	1.0874
H8	2.1501	2.8390	3.9876	2.2403	3.0717	2.4880	1.0874		1.8062
H9	2.1501	2.8390	3.9876	2.2403	2.4880	3.0717	1.0874	1.8062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.416	O1	C2	C4	93.695
O1	C7	C4	89.941	O1	C7	H8	110.551
O1	C7	H9	110.551	C2	O1	C7	91.026
C2	C4	H5	113.525	C2	C4	H6	113.525
C2	C4	C7	85.338	O3	C2	C4	138.889
C4	C7	H8	115.650	C4	C7	H9	115.650
H5	C4	H6	110.891	H5	C4	C7	115.726
H6	C4	C7	115.726	H8	C7	H9	112.297

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

using model chemistry: mPW1PW91/3-21G

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	-0.469
2	C	0.674
3	O	-0.463
4	C	-0.606
5	H	0.277
6	H	0.277
7	C	-0.191
8	H	0.251
9	H	0.251

	x	y	z	Total
	2.498	-3.454	0.000	4.262
CHELPG
AIM
ESP

<r²>	96.452
(<r²>)^1/2	9.821

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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