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	hartrees
Energy at 0K	-190.860341
Energy at 298.15K	-190.863867
Nuclear repulsion energy	101.479210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3085	6.41
2	A'	3125	3015	15.41
3	A'	3044	2937	31.33
4	A'	2195	2118	440.93
5	A'	1572	1517	6.97
6	A'	1473	1421	9.03
7	A'	1416	1367	1.54
8	A'	1190	1149	4.23
9	A'	1111	1072	12.19
10	A'	900	869	3.53
11	A'	677	653	6.50
12	A'	229	221	1.31
13	A"	3092	2983	23.31
14	A"	1555	1501	8.12
15	A"	1092	1054	0.06
16	A"	633	611	80.03
17	A"	542	523	10.43
18	A"	143	138	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.673	-0.381	0.000
C2	0.000	0.741	0.000
C3	1.520	0.816	0.000
O4	-1.280	-1.404	0.000
H5	-0.568	1.665	0.000
H6	1.967	-0.183	0.000
H7	1.880	1.348	0.889
H8	1.880	1.348	-0.889

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3082	2.4988	1.1899	2.0491	2.6472	3.2089	3.2089
C2	1.3082		1.5222	2.4981	1.0851	2.1727	2.1660	2.1660
C3	2.4988	1.5222		3.5739	2.2545	1.0939	1.0965	1.0965
O4	1.1899	2.4981	3.5739		3.1513	3.4690	4.2838	4.2838
H5	2.0491	1.0851	2.2545	3.1513		3.1368	2.6231	2.6231
H6	2.6472	2.1727	1.0939	3.4690	3.1368		1.7725	1.7725
H7	3.2089	2.1660	1.0965	4.2838	2.6231	1.7725		1.7774
H8	3.2089	2.1660	1.0965	4.2838	2.6231	1.7725	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.798	C1	C2	H5	117.472
C2	C1	O4	179.708	C2	C3	H6	111.244
C2	C3	H7	110.557	C2	C3	H8	110.557
C3	C2	H5	118.730	H6	C3	H7	108.042
H6	C3	H8	108.042	H7	C3	H8	108.290

All results from a given calculation for C₃H₄O (Methylketene)

using model chemistry: B3LYP/3-21G

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	0.409
2	C	-0.267
3	C	-0.568
4	O	-0.439
5	H	0.240
6	H	0.204
7	H	0.211
8	H	0.211

	x	y	z	Total
	1.102	1.472	0.000	1.839
CHELPG
AIM
ESP

	x	y	z
x	4.884	1.704	0.000
y	1.704	5.624	0.000
z	0.000	0.000	2.486

<r²>	87.999
(<r²>)^1/2	9.381

All results from a given calculation for C3H4O (Methylketene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₃H₄O (Methylketene)