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	hartrees
Energy at 0K	-267.186914
Energy at 298.15K
Nuclear repulsion energy	169.901242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3013	3004	4.80
2	A'	3005	2996	35.60
3	A'	1836	1831	420.10
4	A'	1483	1478	1.15
5	A'	1423	1419	9.16
6	A'	1289	1285	11.94
7	A'	1186	1182	11.84
8	A'	1037	1034	139.18
9	A'	972	969	0.20
10	A'	866	863	56.83
11	A'	833	831	31.98
12	A'	717	715	3.14
13	A'	468	467	2.63
14	A"	3067	3058	18.82
15	A"	3051	3042	3.04
16	A"	1171	1167	0.02
17	A"	1112	1108	0.65
18	A"	1028	1025	1.83
19	A"	783	781	1.80
20	A"	501	499	2.63
21	A"	185	184	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.050	-0.285	0.000
C2	0.000	0.637	0.000
O3	-0.076	1.832	0.000
C4	1.094	-0.445	0.000
H5	1.724	-0.440	0.894
H6	1.724	-0.440	-0.894
C7	-0.092	-1.430	0.000
H8	-0.226	-2.034	-0.902
H9	-0.226	-2.034	0.902

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3971	2.3300	2.1501	2.9190	2.9190	1.4939	2.1336	2.1336
C2	1.3971		1.1976	1.5384	2.2206	2.2206	2.0690	2.8276	2.8276
O3	2.3300	1.1976		2.5598	3.0333	3.0333	3.2622	3.9722	3.9722
C4	2.1501	1.5384	2.5598		1.0939	1.0939	1.5414	2.2535	2.2535
H5	2.9190	2.2206	3.0333	1.0939		1.7884	2.2531	3.0931	2.5183
H6	2.9190	2.2206	3.0333	1.0939	1.7884		2.2531	2.5183	3.0931
C7	1.4939	2.0690	3.2622	1.5414	2.2531	2.2531		1.0933	1.0933
H8	2.1336	2.8276	3.9722	2.2535	3.0931	2.5183	1.0933		1.8034
H9	2.1336	2.8276	3.9722	2.2535	2.5183	3.0931	1.0933	1.8034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.623	O1	C2	C4	94.060
O1	C7	C4	90.192	O1	C7	H8	110.149
O1	C7	H9	110.149	C2	O1	C7	91.335
C2	C4	H5	113.976	C2	C4	H6	113.976
C2	C4	C7	84.412	O3	C2	C4	138.317
C4	C7	H8	116.569	C4	C7	H9	116.569
H5	C4	H6	109.650	H5	C4	C7	116.485
H6	C4	C7	116.485	H8	C7	H9	111.132

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

using model chemistry: BLYP/cc-pVTZ

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	-0.221
2	C	0.258
3	O	-0.226
4	C	-0.243
5	H	0.111
6	H	0.111
7	C	0.038
8	H	0.086
9	H	0.086

	x	y	z	Total
	1.977	-3.508	0.000	4.027
CHELPG
AIM
ESP

<r²>	95.992
(<r²>)^1/2	9.798

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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