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	hartrees
Energy at 0K	-265.602719
Energy at 298.15K	-265.607915
Nuclear repulsion energy	166.345643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3041	3021	20.88
2	A'	3029	3010	9.88
3	A'	1827	1815	264.43
4	A'	1521	1512	1.77
5	A'	1465	1455	10.18
6	A'	1261	1253	3.18
7	A'	1213	1205	19.34
8	A'	963	957	94.78
9	A'	944	938	19.94
10	A'	824	819	18.38
11	A'	799	794	49.01
12	A'	686	682	4.76
13	A'	448	445	3.28
14	A"	3107	3086	21.84
15	A"	3081	3061	0.01
16	A"	1197	1190	0.05
17	A"	1077	1070	0.39
18	A"	1026	1019	1.73
19	A"	788	783	3.41
20	A"	497	494	0.53
21	A"	165	164	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	-1.084	-0.308	0.000
C2	0.000	0.659	0.000
O3	-0.098	1.871	0.000
C4	1.111	-0.440	0.000
H5	1.736	-0.431	0.904
H6	1.736	-0.431	-0.904
C7	-0.059	-1.469	0.000
H8	-0.165	-2.070	-0.910
H9	-0.165	-2.070	0.910

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.4528	2.3920	2.1990	2.9635	2.9635	1.5476	2.1848	2.1848
C2	1.4528		1.2158	1.5635	2.2407	2.2407	2.1287	2.8815	2.8815
O3	2.3920	1.2158		2.6088	3.0795	3.0795	3.3400	4.0451	4.0451
C4	2.1990	1.5635	2.6088		1.0989	1.0989	1.5583	2.2613	2.2613
H5	2.9635	2.2407	3.0795	1.0989		1.8085	2.2620	3.0969	2.5097
H6	2.9635	2.2407	3.0795	1.0989	1.8085		2.2620	2.5097	3.0969
C7	1.5476	2.1287	3.3400	1.5583	2.2620	2.2620		1.0959	1.0959
H8	2.1848	2.8815	4.0451	2.2613	3.0969	2.5097	1.0959		1.8205
H9	2.1848	2.8815	4.0451	2.2613	2.5097	3.0969	1.0959	1.8205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.137	O1	C2	C4	93.541
O1	C7	C4	90.146	O1	C7	H8	110.312
O1	C7	H9	110.312	C2	O1	C7	90.331
C2	C4	H5	113.469	C2	C4	H6	113.469
C2	C4	C7	85.982	O3	C2	C4	139.321
C4	C7	H8	115.757	C4	C7	H9	115.757
H5	C4	H6	110.743	H5	C4	C7	115.611
H6	C4	C7	115.611	H8	C7	H9	112.321

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

using model chemistry: BLYP/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	-0.392
2	C	0.575
3	O	-0.412
4	C	-0.491
5	H	0.227
6	H	0.227
7	C	-0.151
8	H	0.209
9	H	0.209

	x	y	z	Total
	2.271	-3.138	0.000	3.873
CHELPG
AIM
ESP

<r²>	98.939
(<r²>)^1/2	9.947

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

using model chemistry: BLYP/3-21G*

States and conformations

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