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	hartrees
Energy at 0K	-267.102865
Energy at 298.15K	-267.108343
Nuclear repulsion energy	172.040450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	2982	1.54
2	A'	3123	2973	31.69
3	A'	1954	1859	539.30
4	A'	1534	1460	1.03
5	A'	1464	1393	15.53
6	A'	1365	1299	28.69
7	A'	1239	1179	17.05
8	A'	1147	1092	164.83
9	A'	1040	990	1.59
10	A'	985	938	100.35
11	A'	916	872	2.86
12	A'	763	726	0.49
13	A'	499	475	4.06
14	A"	3202	3047	7.21
15	A"	3186	3033	7.15
16	A"	1208	1150	0.03
17	A"	1169	1112	1.04
18	A"	1070	1019	3.70
19	A"	807	768	3.30
20	A"	522	497	3.87
21	A"	184	175	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.031	-0.276	0.000
C2	0.000	0.622	0.000
O3	-0.067	1.812	0.000
C4	1.083	-0.446	0.000
H5	1.709	-0.443	0.893
H6	1.709	-0.443	-0.893
C7	-0.108	-1.406	0.000
H8	-0.245	-2.009	-0.898
H9	-0.245	-2.009	0.898

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3668	2.2994	2.1206	2.8862	2.8862	1.4596	2.1042	2.1042
C2	1.3668		1.1918	1.5211	2.2026	2.2026	2.0312	2.7907	2.7907
O3	2.2994	1.1918		2.5339	3.0057	3.0057	3.2186	3.9290	3.9290
C4	2.1206	1.5211	2.5339		1.0905	1.0905	1.5297	2.2389	2.2389
H5	2.8862	2.2026	3.0057	1.0905		1.7862	2.2417	3.0786	2.5040
H6	2.8862	2.2026	3.0057	1.0905	1.7862		2.2417	2.5040	3.0786
C7	1.4596	2.0312	3.2186	1.5297	2.2417	2.2417		1.0901	1.0901
H8	2.1042	2.7907	3.9290	2.2389	3.0786	2.5040	1.0901		1.7959
H9	2.1042	2.7907	3.9290	2.2389	2.5040	3.0786	1.0901	1.7959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.838	O1	C2	C4	94.347
O1	C7	C4	90.339	O1	C7	H8	110.393
O1	C7	H9	110.393	C2	O1	C7	91.827
C2	C4	H5	113.984	C2	C4	H6	113.984
C2	C4	C7	83.486	O3	C2	C4	137.815
C4	C7	H8	116.433	C4	C7	H9	116.433
H5	C4	H6	109.970	H5	C4	C7	116.646
H6	C4	C7	116.646	H8	C7	H9	110.924

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.323
2	C	0.353
3	O	-0.449
4	C	-0.254
5	H	0.211
6	H	0.211
7	C	-0.103
8	H	0.177
9	H	0.177

	x	y	z	Total
	2.237	-3.942	0.000	4.533
CHELPG
AIM
ESP

<r²>	94.053
(<r²>)^1/2	9.698

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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