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	hartrees
Energy at 0K	-267.153537
Energy at 298.15K	-267.158973
Nuclear repulsion energy	171.180552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	2977	2.98
2	A'	3100	2970	35.07
3	A'	1946	1864	431.76
4	A'	1551	1486	2.42
5	A'	1487	1425	9.47
6	A'	1361	1304	25.95
7	A'	1240	1188	11.73
8	A'	1121	1074	155.23
9	A'	1021	978	1.82
10	A'	953	913	93.67
11	A'	898	860	1.39
12	A'	755	723	0.84
13	A'	491	470	3.53
14	A"	3167	3034	19.72
15	A"	3153	3020	5.77
16	A"	1212	1161	0.08
17	A"	1165	1116	0.50
18	A"	1072	1027	4.23
19	A"	809	775	2.43
20	A"	520	498	3.58
21	A"	186	178	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.037	-0.278	0.000
C2	0.000	0.629	0.000
O3	-0.070	1.820	0.000
C4	1.089	-0.448	0.000
H5	1.718	-0.449	0.894
H6	1.718	-0.449	-0.894
C7	-0.106	-1.414	0.000
H8	-0.242	-2.020	-0.898
H9	-0.242	-2.020	0.898

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3772	2.3106	2.1328	2.9014	2.9014	1.4682	2.1149	2.1149
C2	1.3772		1.1940	1.5316	2.2164	2.2164	2.0451	2.8071	2.8071
O3	2.3106	1.1940		2.5475	3.0243	3.0243	3.2344	3.9478	3.9478
C4	2.1328	1.5316	2.5475		1.0928	1.0928	1.5368	2.2472	2.2472
H5	2.9014	2.2164	3.0243	1.0928		1.7873	2.2490	3.0857	2.5120
H6	2.9014	2.2164	3.0243	1.0928	1.7873		2.2490	2.5120	3.0857
C7	1.4682	2.0451	3.2344	1.5368	2.2490	2.2490		1.0922	1.0922
H8	2.1149	2.8071	3.9478	2.2472	3.0857	2.5120	1.0922		1.7968
H9	2.1149	2.8071	3.9478	2.2472	2.5120	3.0857	1.0922	1.7968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.820	O1	C2	C4	94.166
O1	C7	C4	90.398	O1	C7	H8	110.519
O1	C7	H9	110.519	C2	O1	C7	91.843
C2	C4	H5	114.205	C2	C4	H6	114.205
C2	C4	C7	83.593	O3	C2	C4	138.014
C4	C7	H8	116.448	C4	C7	H9	116.448
H5	C4	H6	109.723	H5	C4	C7	116.562
H6	C4	C7	116.562	H8	C7	H9	110.681

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

using model chemistry: B3LYPultrafine/6-31G*

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	-0.442
2	C	0.623
3	O	-0.427
4	C	-0.439
5	H	0.193
6	H	0.193
7	C	-0.036
8	H	0.168
9	H	0.168

	x	y	z	Total
	2.039	-3.564	0.000	4.106
CHELPG
AIM
ESP

	x	y	z
x	4.575	0.117	0.000
y	0.117	6.461	0.000
z	0.000	0.000	3.893

<r²>	94.463
(<r²>)^1/2	9.719

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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