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	hartrees
Energy at 0K	-190.795689
Energy at 298.15K	-190.799190
HF Energy	-190.795689
Nuclear repulsion energy	101.761252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3070	9.37
2	A	3162	2997	12.77
3	A	3146	2982	17.73
4	A	3082	2921	25.44
5	A	2231	2114	485.61
6	A	1574	1492	9.04
7	A	1558	1476	11.09
8	A	1482	1404	8.35
9	A	1439	1364	1.57
10	A	1204	1141	5.28
11	A	1123	1065	11.97
12	A	1101	1043	0.07
13	A	914	867	4.30
14	A	686	651	7.09
15	A	652	618	93.87
16	A	543	515	11.06
17	A	232	220	1.46
18	A	116	110	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.762	0.132	-0.000
C2	0.471	0.573	-0.000
C3	1.685	-0.336	0.000
O4	-1.870	-0.270	0.000
H5	0.609	1.649	0.000
H6	1.390	-1.390	-0.001
H7	2.301	-0.157	-0.888
H8	2.300	-0.158	0.889

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3091	2.4910	1.1788	2.0442	2.6356	3.2017	3.2014
C2	1.3091		1.5167	2.4879	1.0844	2.1673	2.1610	2.1611
C3	2.4910	1.5167		3.5555	2.2575	1.0938	1.0957	1.0957
O4	1.1788	2.4879	3.5555		3.1344	3.4474	4.2658	4.2653
H5	2.0442	1.0844	2.2575	3.1344		3.1370	2.6289	2.6289
H6	2.6356	2.1673	1.0938	3.4474	3.1370		1.7711	1.7711
H7	3.2017	2.1610	1.0957	4.2658	2.6289	1.7711		1.7772
H8	3.2014	2.1611	1.0957	4.2653	2.6289	1.7711	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.487	C1	C2	H5	117.004
C2	C1	O4	179.773	C2	C3	H6	111.207
C2	C3	H7	110.595	C2	C3	H8	110.599
C3	C2	H5	119.509	H6	C3	H7	107.973
H6	C3	H8	107.974	H7	C3	H8	108.384

All results from a given calculation for C₃H₄O (Methylketene)

using model chemistry: wB97X-D/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	0.433
2	C	-0.313
3	C	-0.626
4	O	-0.453
5	H	0.270
6	H	0.226
7	H	0.232
8	H	0.232

	x	y	z	Total
	1.870	0.459	0.000	1.925
CHELPG
AIM
ESP

	x	y	z
x	6.765	0.721	-0.000
y	0.721	3.625	0.000
z	-0.000	0.000	2.478

<r²>	87.509
(<r²>)^1/2	9.355

All results from a given calculation for C3H4O (Methylketene)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₃H₄O (Methylketene)