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	hartrees
Energy at 0K	-451.349025
Energy at 298.15K	-451.342462
HF Energy	-451.534004
Nuclear repulsion energy	251.576474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2986	2868	60.30
2	A'	1872	1797	84.68
3	A'	1422	1366	34.87
4	A'	1326	1273	136.38
5	A'	1221	1173	192.78
6	A'	847	814	38.01
7	A'	700	672	34.47
8	A'	519	499	15.35
9	A'	425	408	3.82
10	A'	251	241	6.08
11	A"	1210	1162	267.31
12	A"	983	944	13.02
13	A"	521	500	1.30
14	A"	303	291	0.82
15	A"	69	66	11.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	0.362	0.000
C2	0.504	-1.098	0.000
O3	-0.252	-2.032	0.000
F4	-1.310	0.451	0.000
F5	0.504	0.989	1.091
F6	0.504	0.989	-1.091
H7	1.607	-1.193	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5388	2.4096	1.3317	1.3486	1.3486	2.2238
C2	1.5388		1.2018	2.3855	2.3550	2.3550	1.1076
O3	2.4096	1.2018		2.6991	3.3000	3.3000	2.0400
F4	1.3317	2.3855	2.6991		2.1843	2.1843	3.3492
F5	1.3486	2.3550	3.3000	2.1843		2.1816	2.6780
F6	1.3486	2.3550	3.3000	2.1843	2.1816		2.6780
H7	2.2238	1.1076	2.0400	3.3492	2.6780	2.6780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.946	C1	C2	H7	113.196
C2	C1	F4	111.613	C2	C1	F5	108.996
C2	C1	F6	108.996	O3	C2	H7	123.858
F4	C1	F5	109.379	F4	C1	F6	109.379
F5	C1	F6	108.419

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

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
1	C	0.773
2	C	0.159
3	O	-0.334
4	F	-0.237
5	F	-0.257
6	F	-0.257
7	H	0.152

	x	y	z	Total
	1.570	0.292	0.000	1.597
CHELPG
AIM
ESP

<r²>	127.902
(<r²>)^1/2	11.309

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: G3B3

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)