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	hartrees
Energy at 0K	-191.878961
Energy at 298.15K	-191.882369
Nuclear repulsion energy	102.550581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3065	5.78
2	A'	3139	3009	20.78
3	A'	3047	2921	43.39
4	A'	2251	2158	665.70
5	A'	1526	1463	6.39
6	A'	1430	1371	1.78
7	A'	1424	1365	12.58
8	A'	1163	1115	0.55
9	A'	1090	1045	10.57
10	A'	913	875	3.48
11	A'	657	629	6.33
12	A'	209	200	1.83
13	A"	3104	2975	26.95
14	A"	1500	1438	7.96
15	A"	1056	1013	0.17
16	A"	560	537	39.68
17	A"	515	493	35.83
18	A"	142	136	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.669	-0.390	0.000
C2	0.000	0.734	0.000
C3	1.501	0.816	0.000
O4	-1.261	-1.389	0.000
H5	-0.598	1.638	0.000
H6	1.957	-0.174	0.000
H7	1.867	1.346	0.882
H8	1.867	1.346	-0.882

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3078	2.4822	1.1620	2.0287	2.6347	3.1969	3.1969
C2	1.3078		1.5033	2.4697	1.0836	2.1575	2.1536	2.1536
C3	2.4822	1.5033		3.5343	2.2545	1.0895	1.0923	1.0923
O4	1.1620	2.4697	3.5343		3.0990	3.4399	4.2478	4.2478
H5	2.0287	1.0836	2.2545	3.0990		3.1323	2.6344	2.6344
H6	2.6347	2.1575	1.0895	3.4399	3.1323		1.7595	1.7595
H7	3.1969	2.1536	1.0923	4.2478	2.6344	1.7595		1.7643
H8	3.1969	2.1536	1.0923	4.2478	2.6344	1.7595	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.863	C1	C2	H5	115.747
C2	C1	O4	179.879	C2	C3	H6	111.630
C2	C3	H7	111.149	C2	C3	H8	111.149
C3	C2	H5	120.390	H6	C3	H7	107.496
H6	C3	H8	107.496	H7	C3	H8	107.726

All results from a given calculation for C₃H₄O (Methylketene)

using model chemistry: B1B95/6-311G*

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	0.300
2	C	-0.365
3	C	-0.660
4	O	-0.228
5	H	0.252
6	H	0.233
7	H	0.234
8	H	0.234

	x	y	z	Total
	1.045	1.425	0.000	1.767
CHELPG
AIM
ESP

	x	y	z
x	5.528	1.750	0.000
y	1.750	6.174	0.000
z	0.000	0.000	3.343

<r²>	86.590
(<r²>)^1/2	9.305

All results from a given calculation for C3H4O (Methylketene)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₃H₄O (Methylketene)