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	hartrees
Energy at 0K	-191.854944
Energy at 298.15K	-191.858322
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3090	8.18
2	A'	3161	3028	14.49
3	A'	3058	2929	38.88
4	A'	2236	2142	719.08
5	A'	1489	1426	3.97
6	A'	1420	1360	3.04
7	A'	1388	1329	13.07
8	A'	1153	1104	0.46
9	A'	1077	1031	7.77
10	A'	909	871	3.50
11	A'	645	618	5.34
12	A'	205	197	2.04
13	A"	3124	2993	16.65
14	A"	1453	1392	6.09
15	A"	1037	994	0.40
16	A"	541	518	38.96
17	A"	507	486	19.52
18	A"	138	132	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.667	-0.395	0.000
C2	0.000	0.737	0.000
C3	1.501	0.827	0.000
O4	-1.259	-1.400	0.000
H5	-0.614	1.635	0.000
H6	1.957	-0.167	0.000
H7	1.863	1.361	0.887
H8	1.863	1.361	-0.887

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3142	2.4879	1.1666	2.0313	2.6337	3.2042	3.2042
C2	1.3142		1.5032	2.4808	1.0879	2.1560	2.1551	2.1551
C3	2.4879	1.5032		3.5460	2.2639	1.0936	1.0965	1.0965
O4	1.1666	2.4808	3.5460		3.1034	3.4445	4.2607	4.2607
H5	2.0313	1.0879	2.2639	3.1034		3.1400	2.6449	2.6449
H6	2.6337	2.1560	1.0936	3.4445	3.1400		1.7689	1.7689
H7	3.2042	2.1551	1.0965	4.2607	2.6449	1.7689		1.7731
H8	3.2042	2.1551	1.0965	4.2607	2.6449	1.7689	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.888	C1	C2	H5	115.161
C2	C1	O4	179.963	C2	C3	H6	111.269
C2	C3	H7	111.020	C2	C3	H8	111.020
C3	C2	H5	120.951	H6	C3	H7	107.734
H6	C3	H8	107.734	H7	C3	H8	107.907

All results from a given calculation for C₃H₄O (Methylketene)

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.103
2	C	0.912
3	C	0.470
4	O	-0.320
5	H	-0.492
6	H	-0.253
7	H	-0.107
8	H	-0.107

	x	y	z	Total
	1.178	1.548	0.000	1.945
CHELPG
AIM
ESP

	x	y	z
x	6.530	1.748	0.000
y	1.748	7.009	0.000
z	0.000	0.000	4.608

<r²>	87.239
(<r²>)^1/2	9.340

All results from a given calculation for C3H4O (Methylketene)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O (Methylketene)