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	hartrees
Energy at 0K	-191.998756
Energy at 298.15K	-192.002178
HF Energy	-191.998756
Nuclear repulsion energy	102.399659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3063	6.87
2	A	3110	2994	16.03
3	A	3074	2959	19.14
4	A	3027	2914	38.67
5	A	2203	2121	694.74
6	A	1513	1457	5.24
7	A	1485	1430	5.86
8	A	1423	1370	14.12
9	A	1413	1360	0.95
10	A	1155	1112	0.65
11	A	1085	1044	8.69
12	A	1060	1020	0.43
13	A	902	868	3.42
14	A	654	629	5.29
15	A	558	537	48.09
16	A	518	499	13.18
17	A	212	204	1.97
18	A	148	143	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.766	0.130	-0.000
C2	0.467	0.572	-0.000
C3	1.678	-0.332	0.000
O4	-1.855	-0.271	0.000
H5	0.585	1.648	0.001
H6	1.387	-1.382	-0.001
H7	2.297	-0.158	-0.882
H8	2.296	-0.159	0.883

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3101	2.4880	1.1607	2.0316	2.6313	3.2008	3.2005
C2	1.3101		1.5117	2.4708	1.0819	2.1596	2.1588	2.1588
C3	2.4880	1.5117		3.5343	2.2619	1.0888	1.0914	1.0914
O4	1.1607	2.4708	3.5343		3.1041	3.4276	4.2466	4.2460
H5	2.0316	1.0819	2.2619	3.1041		3.1336	2.6406	2.6405
H6	2.6313	2.1596	1.0888	3.4276	3.1336		1.7609	1.7609
H7	3.2008	2.1588	1.0914	4.2466	2.6406	1.7609		1.7649
H8	3.2005	2.1588	1.0914	4.2460	2.6405	1.7609	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.542	C1	C2	H5	115.954
C2	C1	O4	179.477	C2	C3	H6	111.244
C2	C3	H7	111.025	C2	C3	H8	111.029
C3	C2	H5	120.504	H6	C3	H7	107.739
H6	C3	H8	107.739	H7	C3	H8	107.907

All results from a given calculation for C₃H₄O (Methylketene)

using model chemistry: B3LYP/Def2TZVPP

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	0.222
2	C	-0.243
3	C	-0.207
4	O	-0.163
5	H	0.120
6	H	0.081
7	H	0.095
8	H	0.095

	x	y	z	Total
	1.835	0.432	0.000	1.886
CHELPG
AIM
ESP

	x	y	z
x	8.163	0.612	0.000
y	0.612	4.760	0.000
z	0.000	0.000	4.200

<r²>	87.096
(<r²>)^1/2	9.333

All results from a given calculation for C3H4O (Methylketene)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₄O (Methylketene)