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	hartrees
Energy at 0K	-191.884650
Energy at 298.15K	-191.888067
Nuclear repulsion energy	102.567202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3073	7.33
2	A'	3138	3013	17.86
3	A'	3044	2922	39.47
4	A'	2251	2161	668.45
5	A'	1509	1449	5.40
6	A'	1423	1366	2.73
7	A'	1409	1353	11.79
8	A'	1155	1109	0.51
9	A'	1081	1038	9.57
10	A'	910	874	3.60
11	A'	655	629	6.30
12	A'	208	199	1.86
13	A"	3102	2978	23.10
14	A"	1481	1421	7.25
15	A"	1049	1008	0.17
16	A"	564	541	43.57
17	A"	517	496	28.34
18	A"	144	138	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.668	-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	-0.602	1.634	0.000
H6	1.953	-0.175	0.000
H7	1.866	1.346	0.883
H8	1.866	1.346	-0.883

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3076	2.4819	1.1619	2.0252	2.6299	3.1956	3.1956
C2	1.3076		1.5036	2.4695	1.0826	2.1546	2.1528	2.1528
C3	2.4819	1.5036		3.5343	2.2569	1.0893	1.0922	1.0922
O4	1.1619	2.4695	3.5343		3.0943	3.4355	4.2467	4.2467
H5	2.0252	1.0826	2.2569	3.0943		3.1310	2.6368	2.6368
H6	2.6299	2.1546	1.0893	3.4355	3.1310		1.7608	1.7608
H7	3.1956	2.1528	1.0922	4.2467	2.6368	1.7608		1.7655
H8	3.1956	2.1528	1.0922	4.2467	2.6368	1.7608	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.824	C1	C2	H5	115.508
C2	C1	O4	179.966	C2	C3	H6	111.394
C2	C3	H7	111.074	C2	C3	H8	111.074
C3	C2	H5	120.668	H6	C3	H7	107.639
H6	C3	H8	107.639	H7	C3	H8	107.850

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	0.275
2	C	-0.305
3	C	-0.313
4	O	-0.229
5	H	0.162
6	H	0.131
7	H	0.139
8	H	0.139

	x	y	z	Total
	1.063	1.417	0.000	1.772
CHELPG
AIM
ESP

	x	y	z
x	5.590	1.743	0.000
y	1.743	6.217	0.000
z	0.000	0.000	3.397

<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)