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	hartrees
Energy at 0K	-191.746577
Energy at 298.15K	-191.741552
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	3006	0.40
2	A₁	1956	1878	286.77
3	A₁	1461	1403	3.75
4	A₁	1063	1021	1.88
5	A₁	1036	995	25.94
6	A₁	728	699	3.79
7	A₂	3205	3078	0.00
8	A₂	1176	1130	0.00
9	A₂	651	625	0.00
10	B₁	3218	3090	4.65
11	B₁	1115	1071	0.44
12	B₁	713	684	1.42
13	B₁	316	304	5.07
14	B₂	3130	3006	3.62
15	B₂	1444	1387	3.93
16	B₂	1081	1038	18.04
17	B₂	967	928	115.52
18	B₂	505	485	1.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.385
O2	0.000	0.000	1.588
C3	0.000	0.786	-0.862
C4	0.000	-0.786	-0.862
H5	0.914	1.293	-1.166
H6	-0.914	1.293	-1.166
H7	-0.914	-1.293	-1.166
H8	0.914	-1.293	-1.166

	C1	O2	C3	C4	H5	H6	H7	H8
C1		1.2027	1.4744	1.4744	2.2171	2.2171	2.2171	2.2171
O2	1.2027		2.5732	2.5732	3.1772	3.1772	3.1772	3.1772
C3	1.4744	2.5732		1.5713	1.0889	1.0889	2.2911	2.2911
C4	1.4744	2.5732	1.5713		2.2911	2.2911	1.0889	1.0889
H5	2.2171	3.1772	1.0889	2.2911		1.8284	3.1672	2.5861
H6	2.2171	3.1772	1.0889	2.2911	1.8284		2.5861	3.1672
H7	2.2171	3.1772	2.2911	1.0889	3.1672	2.5861		1.8284
H8	2.2171	3.1772	2.2911	1.0889	2.5861	3.1672	1.8284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	57.802	C1	C3	H5	118.985
C1	C3	H6	118.985	C1	C4	C3	57.802
C1	C4	H7	118.985	C1	C4	H8	118.985
O2	C1	C3	147.802	O2	C1	C4	147.802
C3	C1	C4	64.396	C3	C4	H7	117.774
C3	C4	H8	117.774	C4	C3	H5	117.774
C4	C3	H6	117.774	H5	C3	H6	114.191
H7	C4	H8	114.191

All results from a given calculation for C₃H₄O (Cyclopropanone)

using model chemistry: G3B3

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
You are here: Calculated > Energy > Optimized > Energy

	x	z	Total
	0.000	-2.778	2.778
CHELPG	0.000	-2.829	2.829
AIM	0.000	1.771	1.771
ESP	0.020	-2.789	2.789

Number	Element	Mulliken
1	C	0.416
2	O	-0.395
3	C	-0.381
4	C	-0.381
5	H	0.186
6	H	0.186
7	H	0.186
8	H	0.186

<r²>	67.704
(<r²>)^1/2	8.228

All results from a given calculation for C3H4O (Cyclopropanone)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₃H₄O (Cyclopropanone)