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	hartrees
Energy at 0K	-613.202001
Energy at 298.15K	-613.196329
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3049	5.06
2	A'	3075	2953	0.36
3	A'	1918	1842	298.48
4	A'	1492	1432	13.25
5	A'	1414	1358	22.22
6	A'	1126	1081	146.08
7	A'	967	928	70.09
8	A'	600	576	131.68
9	A'	429	412	23.03
10	A'	342	328	1.72
11	A"	3147	3022	0.55
12	A"	1494	1434	11.73
13	A"	1059	1017	4.50
14	A"	515	494	2.45
15	A"	137	131	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.543	0.000
C2	1.492	0.733	0.000
O3	-0.844	1.378	0.000
Cl4	-0.457	-1.234	0.000
H5	1.715	1.802	0.000
H6	1.926	0.253	0.883
H7	1.926	0.253	-0.883

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5039	1.1871	1.8350	2.1274	2.1380	2.1380
C2	1.5039		2.4232	2.7687	1.0920	1.0943	1.0943
O3	1.1871	2.4232		2.6406	2.5938	3.1169	3.1169
Cl4	1.8350	2.7687	2.6406		3.7328	2.9437	2.9437
H5	2.1274	1.0920	2.5938	3.7328		1.7952	1.7952
H6	2.1380	1.0943	3.1169	2.9437	1.7952		1.7652
H7	2.1380	1.0943	3.1169	2.9437	1.7952	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.040	C1	C2	H6	109.744
C1	C2	H7	109.744	C2	C1	O3	128.062
C2	C1	Cl4	111.661	O3	C1	Cl4	120.276
H5	C2	H6	110.390	H5	C2	H7	110.390
H6	C2	H7	107.517

All results from a given calculation for CH₃COCl (Acetyl Chloride)

using model chemistry: G3B3

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.318	0.546	1.195	0.522
2	C	-0.507	-0.224	-0.009	-0.276
3	O	-0.329	-0.371	-1.146	-0.357
4	Cl	-0.089	-0.225	-0.252	-0.217
5	H	0.197	0.097	0.066	0.115
6	H	0.205	0.089	0.073	0.106
7	H	0.205	0.089	0.073	0.106

	x	y	Total
	2.844	0.484	2.885
CHELPG	2.834	0.570	2.891
AIM	-1.643	1.077	1.965
ESP	2.855	0.565	2.911

<r²>	102.822
(<r²>)^1/2	10.140

All results from a given calculation for CH3COCl (Acetyl Chloride)

using model chemistry: G3B3

States and conformations

All results from a given calculation for CH₃COCl (Acetyl Chloride)