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	hartrees
Energy at 0K	-447.023358
Energy at 298.15K	-447.025924
HF Energy	-447.023358
Nuclear repulsion energy	252.848788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	2977	21.88
2	A'	1963	1781	46.72
3	A'	1562	1417	84.25
4	A'	1439	1305	116.48
5	A'	1362	1235	218.75
6	A'	897	814	39.55
7	A'	742	673	46.34
8	A'	545	494	29.18
9	A'	460	417	7.01
10	A'	259	235	9.28
11	A"	1393	1263	287.11
12	A"	1122	1017	4.36
13	A"	552	501	7.40
14	A"	324	293	0.61
15	A"	74	67	18.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.020	0.349	0.000
C2	0.503	-1.078	0.000
O3	-0.243	-2.016	0.000
F4	-1.314	0.433	0.000
F5	0.503	0.987	1.086
F6	0.503	0.987	-1.086
H7	1.578	-1.151	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5069	2.3800	1.3363	1.3487	1.3487	2.1626
C2	1.5069		1.1988	2.3631	2.3333	2.3333	1.0774
O3	2.3800	1.1988		2.6729	3.2796	3.2796	2.0167
F4	1.3363	2.3631	2.6729		2.1877	2.1877	3.2969
F5	1.3487	2.3333	3.2796	2.1877		2.1714	2.6276
F6	1.3487	2.3333	3.2796	2.1877	2.1714		2.6276
H7	2.1626	1.0774	2.0167	3.2969	2.6276	2.6276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.790	C1	C2	H7	112.549
C2	C1	F4	112.295	C2	C1	F5	109.466
C2	C1	F6	109.466	O3	C2	H7	124.660
F4	C1	F5	109.130	F4	C1	F6	109.130
F5	C1	F6	107.220

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: ROHF/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
	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	1.083
2	C	0.252
3	O	-0.451
4	F	-0.374
5	F	-0.383
6	F	-0.383
7	H	0.254

	x	y	z	Total
	2.000	-0.184	0.000	2.008
CHELPG
AIM
ESP

<r²>	127.372
(<r²>)^1/2	11.286

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: ROHF/3-21G

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)