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	hartrees
Energy at 0K	-190.744744
Energy at 298.15K	-190.748193
HF Energy	-190.744744
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3091	5.49
2	A	3078	3026	17.98
3	A	3038	2986	28.10
4	A	2985	2934	37.66
5	A	2142	2106	374.40
6	A	1541	1515	7.24
7	A	1526	1500	7.67
8	A	1442	1417	9.30
9	A	1373	1350	1.65
10	A	1158	1139	3.49
11	A	1085	1066	14.60
12	A	1067	1049	0.01
13	A	882	867	3.31
14	A	661	650	6.49
15	A	592	582	67.88
16	A	523	514	20.49
17	A	222	218	0.97
18	A	142	140	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.763	0.138	-0.000
C2	0.477	0.577	0.000
C3	1.696	-0.342	0.000
O4	-1.890	-0.272	0.000
H5	0.633	1.655	0.000
H6	1.394	-1.398	-0.000
H7	2.314	-0.161	-0.894
H8	2.314	-0.161	0.894

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3150	2.5049	1.1993	2.0612	2.6478	3.2176	3.2176
C2	1.3150		1.5265	2.5143	1.0896	2.1776	2.1719	2.1720
C3	2.5049	1.5265		3.5862	2.2629	1.0985	1.1015	1.1015
O4	1.1993	2.5143	3.5862		3.1743	3.4714	4.2990	4.2988
H5	2.0612	1.0896	2.2629	3.1743		3.1471	2.6316	2.6316
H6	2.6478	2.1776	1.0985	3.4714	3.1471		1.7820	1.7820
H7	3.2176	2.1719	1.1015	4.2990	2.6316	1.7820		1.7874
H8	3.2176	2.1720	1.1015	4.2988	2.6316	1.7820	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.560	C1	C2	H5	117.067
C2	C1	O4	179.248	C2	C3	H6	110.986
C2	C3	H7	110.777	C2	C3	H8	110.780
C3	C2	H5	119.373	H6	C3	H7	107.964
H6	C3	H8	107.965	H7	C3	H8	108.252

All results from a given calculation for C₃H₄O (Methylketene)

using model chemistry: B97D3/3-21G

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	0.409
2	C	-0.278
3	C	-0.592
4	O	-0.437
5	H	0.248
6	H	0.213
7	H	0.219
8	H	0.219

	x	y	z	Total
	1.801	0.422	-0.000	1.850
CHELPG
AIM
ESP

	x	y	z
x	7.023	0.657	0.000
y	0.657	3.726	0.000
z	0.000	0.000	2.538

<r²>	88.472
(<r²>)^1/2	9.406

All results from a given calculation for C3H4O (Methylketene)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for C₃H₄O (Methylketene)