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	hartrees
Energy at 0K	-229.802077
Energy at 298.15K	-229.804803
HF Energy	-229.559168
Nuclear repulsion energy	142.423015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3478	40.99
2	A'	3177	3177	9.70
3	A'	3065	3065	1.65
4	A'	2156	2156	56.75
5	A'	1751	1751	159.30
6	A'	1495	1495	20.55
7	A'	1418	1418	40.52
8	A'	1222	1222	144.53
9	A'	996	996	32.16
10	A'	746	746	16.29
11	A'	636	636	49.64
12	A'	599	599	6.76
13	A'	440	440	2.37
14	A'	174	174	3.80
15	A"	3132	3132	7.92
16	A"	1499	1499	11.48
17	A"	1062	1062	5.22
18	A"	678	678	36.68
19	A"	599	599	1.79
20	A"	233	233	1.51
21	A"	120	120	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.492	0.733	0.000
C2	0.000	0.499	0.000
O3	-0.819	1.395	0.000
C4	-0.414	-0.902	0.000
C5	-0.742	-2.067	0.000
H6	1.694	1.803	0.000
H7	1.945	0.268	0.879
H8	1.945	0.268	-0.879
H9	-1.049	-3.086	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5104	2.4042	2.5115	3.5819	1.0885	1.0926	1.0926	4.5871
C2	1.5104		1.2138	1.4612	2.6712	2.1370	2.1473	2.1473	3.7354
O3	2.4042	1.2138		2.3326	3.4630	2.5452	3.1120	3.1120	4.4869
C4	2.5115	1.4612	2.3326		1.2101	3.4289	2.7767	2.7767	2.2742
C5	3.5819	2.6712	3.4630	1.2101		4.5721	3.6670	3.6670	1.0642
H6	1.0885	2.1370	2.5452	3.4289	4.5721		1.7862	1.7862	5.6052
H7	1.0926	2.1473	3.1120	2.7767	3.6670	1.7862		1.7578	4.5814
H8	1.0926	2.1473	3.1120	2.7767	3.6670	1.7862	1.7578		4.5814
H9	4.5871	3.7354	4.4869	2.2742	1.0642	5.6052	4.5814	4.5814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.526	C1	C2	C4	115.368
C2	C1	H6	109.555	C2	C1	H7	110.120
C2	C1	H8	110.120	C2	C4	C5	179.240
O3	C2	C4	121.107	C4	C5	H9	178.922
H6	C1	H7	109.959	H6	C1	H8	109.959
H7	C1	H8	107.097

All results from a given calculation for CH₃COCCH (3-butyn-2-one)

using model chemistry: B2PLYP/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	-0.706
2	C	0.188
3	O	-0.256
4	C	0.032
5	C	-0.252
6	H	0.243
7	H	0.242
8	H	0.242
9	H	0.267

	x	y	z	Total
	1.887	-2.208	0.000	2.905
CHELPG
AIM
ESP

<r²>	117.567
(<r²>)^1/2	10.843

All results from a given calculation for CH3COCCH (3-butyn-2-one)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for CH₃COCCH (3-butyn-2-one)