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	hartrees
Energy at 0K	-267.108894
Energy at 298.15K	-267.114256
Nuclear repulsion energy	167.999897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3011	29.95
2	A'	3112	2991	8.38
3	A'	1831	1760	432.91
4	A'	1528	1469	0.04
5	A'	1483	1426	21.42
6	A'	1334	1282	2.34
7	A'	1258	1209	27.14
8	A'	1047	1006	170.95
9	A'	1007	968	0.06
10	A'	891	857	61.83
11	A'	877	843	36.61
12	A'	727	699	1.58
13	A'	470	452	5.01
14	A"	3216	3091	25.78
15	A"	3184	3060	1.31
16	A"	1205	1158	0.09
17	A"	1121	1077	0.09
18	A"	1069	1027	3.28
19	A"	817	785	7.82
20	A"	509	489	3.75
21	A"	183	176	0.23

Atom	x (Å)	y (Å)	z (Å)
O1	-1.068	-0.299	0.000
C2	0.000	0.643	0.000
O3	-0.073	1.859	0.000
C4	1.095	-0.442	0.000
H5	1.724	-0.430	0.894
H6	1.724	-0.430	-0.894
C7	-0.080	-1.454	0.000
H8	-0.206	-2.052	-0.904
H9	-0.206	-2.052	0.904

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.4238	2.3758	2.1677	2.9341	2.9341	1.5204	2.1530	2.1530
C2	1.4238		1.2181	1.5415	2.2185	2.2185	2.0990	2.8504	2.8504
O3	2.3758	1.2181		2.5803	3.0442	3.0442	3.3133	4.0166	4.0166
C4	2.1677	1.5415	2.5803		1.0929	1.0929	1.5512	2.2592	2.2592
H5	2.9341	2.2185	3.0442	1.0929		1.7879	2.2587	3.0964	2.5212
H6	2.9341	2.2185	3.0442	1.0929	1.7879		2.2587	2.5212	3.0964
C7	1.5204	2.0990	3.3133	1.5512	2.2587	2.2587		1.0910	1.0910
H8	2.1530	2.8504	4.0166	2.2592	3.0964	2.5212	1.0910		1.8074
H9	2.1530	2.8504	4.0166	2.2592	2.5212	3.0964	1.0910	1.8074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.964	O1	C2	C4	93.862
O1	C7	C4	89.772	O1	C7	H8	109.979
O1	C7	H9	109.979	C2	O1	C7	90.886
C2	C4	H5	113.640	C2	C4	H6	113.640
C2	C4	C7	85.479	O3	C2	C4	138.174
C4	C7	H8	116.448	C4	C7	H9	116.448
H5	C4	H6	109.770	H5	C4	C7	116.278
H6	C4	C7	116.278	H8	C7	H9	111.851

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

using model chemistry: B3LYP/LANL2DZ

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	-0.271
2	C	0.236
3	O	-0.200
4	C	-0.496
5	H	0.254
6	H	0.254
7	C	-0.233
8	H	0.228
9	H	0.228

	x	y	z	Total
	2.866	-4.096	0.000	4.999
CHELPG
AIM
ESP

	x	y	z
x	4.621	0.097	0.000
y	0.097	6.876	0.000
z	0.000	0.000	3.635

<r²>	97.813
(<r²>)^1/2	9.890

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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