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	hartrees
Energy at 0K	-265.576068
Energy at 298.15K	-265.581425
Nuclear repulsion energy	168.616185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3005	16.47
2	A'	3121	2994	6.74
3	A'	1921	1843	322.34
4	A'	1554	1491	0.49
5	A'	1488	1427	16.34
6	A'	1316	1262	2.64
7	A'	1257	1206	28.61
8	A'	1038	996	135.56
9	A'	991	950	10.76
10	A'	892	856	76.90
11	A'	870	834	0.74
12	A'	731	702	2.55
13	A'	478	458	3.75
14	A"	3205	3074	12.74
15	A"	3181	3051	0.58
16	A"	1229	1180	0.03
17	A"	1126	1081	0.32
18	A"	1063	1020	3.94
19	A"	809	776	5.74
20	A"	517	496	0.98
21	A"	168	161	0.06

Atom	x (Å)	y (Å)	z (Å)
O1	-1.063	-0.298	0.000
C2	0.000	0.647	0.000
O3	-0.089	1.847	0.000
C4	1.098	-0.439	0.000
H5	1.718	-0.432	0.900
H6	1.718	-0.432	-0.900
C7	-0.073	-1.448	0.000
H8	-0.182	-2.045	-0.904
H9	-0.182	-2.045	0.904

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.4222	2.3554	2.1654	2.9256	2.9256	1.5172	2.1555	2.1555
C2	1.4222		1.2033	1.5441	2.2189	2.2189	2.0958	2.8452	2.8452
O3	2.3554	1.2033		2.5757	3.0444	3.0444	3.2945	3.9963	3.9963
C4	2.1654	1.5441	2.5757		1.0924	1.0924	1.5454	2.2435	2.2435
H5	2.9256	2.2189	3.0444	1.0924		1.7990	2.2465	3.0760	2.4915
H6	2.9256	2.2189	3.0444	1.0924	1.7990		2.2465	2.4915	3.0760
C7	1.5172	2.0958	3.2945	1.5454	2.2465	2.2465		1.0891	1.0891
H8	2.1555	2.8452	3.9963	2.2435	3.0760	2.4915	1.0891		1.8088
H9	2.1555	2.8452	3.9963	2.2435	2.4915	3.0760	1.0891	1.8088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.369	O1	C2	C4	93.685
O1	C7	C4	89.985	O1	C7	H8	110.509
O1	C7	H9	110.509	C2	O1	C7	90.898
C2	C4	H5	113.518	C2	C4	H6	113.518
C2	C4	C7	85.432	O3	C2	C4	138.946
C4	C7	H8	115.677	C4	C7	H9	115.677
H5	C4	H6	110.855	H5	C4	C7	115.718
H6	C4	C7	115.718	H8	C7	H9	112.282

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

using model chemistry: B3PW91/3-21G*

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	-0.456
2	C	0.658
3	O	-0.455
4	C	-0.595
5	H	0.272
6	H	0.272
7	C	-0.190
8	H	0.247
9	H	0.247

	x	y	z	Total
	2.468	-3.419	0.000	4.217
CHELPG
AIM
ESP

<r²>	96.799
(<r²>)^1/2	9.839

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

using model chemistry: B3PW91/3-21G*

States and conformations

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