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	hartrees
Energy at 0K	-190.882463
Energy at 298.15K	-190.885752
Nuclear repulsion energy	101.945890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3081	12.70
2	A'	3082	3036	8.63
3	A'	2977	2932	31.54
4	A'	2218	2185	593.96
5	A'	1452	1430	6.88
6	A'	1388	1367	6.67
7	A'	1351	1331	8.20
8	A'	1121	1104	0.49
9	A'	1044	1029	12.76
10	A'	898	885	5.25
11	A'	628	618	6.50
12	A'	193	190	1.47
13	A"	3044	2998	8.96
14	A"	1417	1396	10.85
15	A"	1002	987	0.00
16	A"	533	525	58.59
17	A"	486	479	14.06
18	A"	139	137	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.662	-0.396	0.000
C2	0.000	0.739	0.000
C3	1.492	0.836	0.000
O4	-1.256	-1.413	0.000
H5	-0.618	1.645	0.000
H6	1.963	-0.160	0.000
H7	1.859	1.375	0.891
H8	1.859	1.375	-0.891

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3143	2.4820	1.1772	2.0414	2.6357	3.2076	3.2076
C2	1.3143		1.4955	2.4915	1.0962	2.1588	2.1576	2.1576
C3	2.4820	1.4955		3.5508	2.2597	1.1011	1.1041	1.1041
O4	1.1772	2.4915	3.5508		3.1236	3.4538	4.2741	4.2741
H5	2.0414	1.0962	2.2597	3.1236		3.1487	2.6462	2.6462
H6	2.6357	2.1588	1.1011	3.4538	3.1487		1.7774	1.7774
H7	3.2076	2.1576	1.1041	4.2741	2.6462	1.7774		1.7822
H8	3.2076	2.1576	1.1041	4.2741	2.6462	1.7774	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.971	C1	C2	H5	115.451
C2	C1	O4	179.995	C2	C3	H6	111.580
C2	C3	H7	111.302	C2	C3	H8	111.302
C3	C2	H5	120.578	H6	C3	H7	107.409
H6	C3	H8	107.409	H7	C3	H8	107.626

All results from a given calculation for C₃H₄O (Methylketene)

using model chemistry: LSDA/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	0.242
2	C	0.042
3	C	-0.688
4	O	-0.404
5	H	0.208
6	H	0.196
7	H	0.202
8	H	0.202

	x	y	z	Total
	1.240	1.648	0.000	2.063
CHELPG
AIM
ESP

	x	y	z
x	6.078	1.971	0.000
y	1.971	6.985	0.000
z	0.000	0.000	4.229

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (Methylketene)

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

States and conformations

All results from a given calculation for C₃H₄O (Methylketene)