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	hartrees
Energy at 0K	-267.123864
Energy at 298.15K	-267.129333
Nuclear repulsion energy	172.569472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	2984	3.75
2	A'	3102	2974	39.84
3	A'	1961	1880	493.65
4	A'	1536	1473	0.68
5	A'	1464	1404	14.93
6	A'	1363	1307	26.32
7	A'	1229	1179	19.15
8	A'	1134	1087	162.15
9	A'	1040	997	2.20
10	A'	982	941	95.61
11	A'	912	874	1.98
12	A'	763	732	0.47
13	A'	502	482	3.92
14	A"	3176	3045	19.40
15	A"	3160	3029	8.07
16	A"	1211	1161	0.01
17	A"	1176	1127	0.88
18	A"	1068	1023	4.02
19	A"	803	770	2.96
20	A"	519	498	2.87
21	A"	179	172	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.029	-0.275	0.000
C2	0.000	0.622	0.000
O3	-0.068	1.804	0.000
C4	1.081	-0.445	0.000
H5	1.707	-0.444	0.891
H6	1.707	-0.444	-0.891
C7	-0.107	-1.400	0.000
H8	-0.243	-2.003	-0.896
H9	-0.243	-2.003	0.896

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3655	2.2905	2.1171	2.8826	2.8826	1.4544	2.0990	2.0990
C2	1.3655		1.1835	1.5198	2.2013	2.2013	2.0254	2.7845	2.7845
O3	2.2905	1.1835		2.5261	2.9998	2.9998	3.2043	3.9147	3.9147
C4	2.1171	1.5198	2.5261		1.0886	1.0886	1.5243	2.2319	2.2319
H5	2.8826	2.2013	2.9998	1.0886		1.7810	2.2359	3.0700	2.4966
H6	2.8826	2.2013	2.9998	1.0886	1.7810		2.2359	2.4966	3.0700
C7	1.4544	2.0254	3.2043	1.5243	2.2359	2.2359		1.0884	1.0884
H8	2.0990	2.7845	3.9147	2.2319	3.0700	2.4966	1.0884		1.7920
H9	2.0990	2.7845	3.9147	2.2319	2.4966	3.0700	1.0884	1.7920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.806	O1	C2	C4	94.256
O1	C7	C4	90.561	O1	C7	H8	110.443
O1	C7	H9	110.443	C2	O1	C7	91.764
C2	C4	H5	114.098	C2	C4	H6	114.098
C2	C4	C7	83.419	O3	C2	C4	137.938
C4	C7	H8	116.362	C4	C7	H9	116.362
H5	C4	H6	109.773	H5	C4	C7	116.697
H6	C4	C7	116.697	H8	C7	H9	110.826

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

using model chemistry: B1B95/6-311G*

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	-0.265
2	C	0.424
3	O	-0.298
4	C	-0.645
5	H	0.264
6	H	0.264
7	C	-0.204
8	H	0.230
9	H	0.230

	x	y	z	Total
	2.048	-3.586	0.000	4.129
CHELPG
AIM
ESP

	x	y	z
x	4.815	0.104	0.000
y	0.104	6.602	0.000
z	0.000	0.000	4.021

<r²>	93.270
(<r²>)^1/2	9.658

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

using model chemistry: B1B95/6-311G*

States and conformations

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