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	hartrees
Energy at 0K	-191.928139
Energy at 298.15K	-191.931506
Nuclear repulsion energy	101.760364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3081	6.97
2	A'	3125	3013	17.09
3	A'	3036	2927	41.00
4	A'	2199	2121	692.21
5	A'	1515	1461	6.47
6	A'	1423	1372	13.33
7	A'	1414	1364	3.02
8	A'	1155	1114	0.98
9	A'	1082	1044	10.30
10	A'	901	869	3.49
11	A'	643	620	5.88
12	A'	209	202	2.25
13	A"	3091	2980	19.14
14	A"	1489	1436	7.20
15	A"	1054	1017	0.43
16	A"	544	524	68.34
17	A"	500	482	1.84
18	A"	139	134	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.673	-0.390	0.000
C2	0.000	0.742	0.000
C3	1.513	0.821	0.000
O4	-1.271	-1.402	0.000
H5	-0.598	1.649	0.000
H6	1.965	-0.174	0.000
H7	1.878	1.353	0.886
H8	1.878	1.353	-0.886

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3169	2.4992	1.1756	2.0402	2.6468	3.2138	3.2138
C2	1.3169		1.5155	2.4925	1.0863	2.1685	2.1643	2.1643
C3	2.4992	1.5155		3.5630	2.2681	1.0932	1.0958	1.0958
O4	1.1756	2.4925	3.5630		3.1241	3.4613	4.2767	4.2767
H5	2.0402	1.0863	2.2681	3.1241		3.1457	2.6462	2.6462
H6	2.6468	2.1685	1.0932	3.4613	3.1457		1.7681	1.7681
H7	3.2138	2.1643	1.0958	4.2767	2.6462	1.7681		1.7720
H8	3.2138	2.1643	1.0958	4.2767	2.6462	1.7681	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.707	C1	C2	H5	115.868
C2	C1	O4	179.873	C2	C3	H6	111.424
C2	C3	H7	110.931	C2	C3	H8	110.931
C3	C2	H5	120.426	H6	C3	H7	107.745
H6	C3	H8	107.745	H7	C3	H8	107.909

All results from a given calculation for C₃H₄O (Methylketene)

using model chemistry: B3LYP/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	C	0.304
2	C	0.033
3	C	-0.538
4	O	-0.456
5	H	0.176
6	H	0.156
7	H	0.163
8	H	0.163

	x	y	z	Total
	1.262	1.650	0.000	2.077
CHELPG
AIM
ESP

	x	y	z
x	5.910	1.945	0.000
y	1.945	6.817	0.000
z	0.000	0.000	4.152

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (Methylketene)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₃H₄O (Methylketene)