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	hartrees
Energy at 0K	-191.831732
Energy at 298.15K	-191.835154
HF Energy	-191.596208
Nuclear repulsion energy	102.342270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3082	7.33
2	A	3136	3008	16.29
3	A	3107	2981	19.30
4	A	3051	2927	37.28
5	A	2196	2107	602.06
6	A	1526	1464	5.16
7	A	1498	1438	5.38
8	A	1430	1372	12.82
9	A	1415	1357	1.87
10	A	1156	1109	0.35
11	A	1091	1046	8.30
12	A	1067	1023	0.37
13	A	907	870	3.38
14	A	650	623	4.69
15	A	546	524	44.08
16	A	519	498	18.90
17	A	210	201	1.78
18	A	148	142	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.765	0.132	-0.000
C2	0.471	0.574	-0.000
C3	1.677	-0.334	0.000
O4	-1.857	-0.271	0.000
H5	0.588	1.647	0.000
H6	1.380	-1.380	-0.000
H7	2.294	-0.163	-0.881
H8	2.294	-0.164	0.882

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3122	2.4855	1.1639	2.0318	2.6236	3.1970	3.1967
C2	1.3122		1.5097	2.4761	1.0796	2.1552	2.1553	2.1554
C3	2.4855	1.5097		3.5341	2.2605	1.0875	1.0895	1.0895
O4	1.1639	2.4761	3.5341		3.1078	3.4211	4.2449	4.2444
H5	2.0318	1.0796	2.2605	3.1078		3.1290	2.6391	2.6391
H6	2.6236	2.1552	1.0875	3.4211	3.1290		1.7587	1.7587
H7	3.1970	2.1553	1.0895	4.2449	2.6391	1.7587		1.7630
H8	3.1967	2.1554	1.0895	4.2444	2.6391	1.7587	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.323	C1	C2	H5	115.967
C2	C1	O4	179.462	C2	C3	H6	111.111
C2	C3	H7	111.004	C2	C3	H8	111.007
C3	C2	H5	120.710	H6	C3	H7	107.777
H6	C3	H8	107.777	H7	C3	H8	108.017

All results from a given calculation for C₃H₄O (Methylketene)

using model chemistry: B2PLYP/cc-pVTZ

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	0.291
2	C	-0.317
3	C	-0.256
4	O	-0.208
5	H	0.171
6	H	0.103
7	H	0.108
8	H	0.108

	x	y	z
x	7.969	0.605	0.000
y	0.605	4.644	0.000
z	0.000	0.000	3.878

<r²>	87.039
(<r²>)^1/2	9.329

All results from a given calculation for C3H4O (Methylketene)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O (Methylketene)