CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	Cs	¹A^'

Conformer 1 (C1)

Jump to S1C2

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-377.388219
Energy at 298.15K
HF Energy	-377.388219
Nuclear repulsion energy	190.732928

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3003	34.18
2	A	3092	2963	35.58
3	A	3070	2942	19.19
4	A	1512	1449	2.60
5	A	1470	1409	15.48
6	A	1427	1368	27.92
7	A	1354	1298	23.21
8	A	1272	1219	11.43
9	A	1181	1132	100.34
10	A	1148	1101	135.14
11	A	1146	1098	87.70
12	A	1124	1077	18.92
13	A	920	882	27.19
14	A	576	552	3.70
15	A	477	458	16.93
16	A	425	407	5.32
17	A	237	227	7.38
18	A	121	116	6.64

Unscaled Zero Point Vibrational Energy (zpe) 11842.9 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 11350.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G**

A	B	C
0.30235	0.12155	0.09353

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	-0.597	-0.275
C2	0.471	0.023	0.329
F3	-1.878	0.106	0.145
F4	1.537	-0.755	-0.011
F5	0.666	1.265	-0.182
H6	-0.696	-0.556	-1.367
H7	-0.852	-1.641	0.048
H8	0.418	0.101	1.421

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5131	1.3771	2.3283	2.3542	1.0954	1.0953	2.1856
C2	1.5131		2.3573	1.3633	1.3577	2.1377	2.1435	1.0963
F3	1.3771	2.3573		3.5256	2.8150	2.0303	2.0277	2.6269
F4	2.3283	1.3633	3.5256		2.2069	2.6195	2.5489	2.0096
F5	2.3542	1.3577	2.8150	2.2069		2.5643	3.2866	1.9965
H6	1.0954	2.1377	2.0303	2.6195	2.5643		1.7897	3.0731
H7	1.0953	2.1435	2.0277	2.5489	3.2866	1.7897		2.5557
H8	2.1856	1.0963	2.6269	2.0096	1.9965	3.0731	2.5557

picture of Ethane, 1,1,2-trifluoro state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.974	C1	C2	F5	110.062
C1	C2	H8	112.799	C2	C1	F3	109.207
C2	C1	H6	109.024	C2	C1	H7	109.485
F3	C1	H6	109.870	F3	C1	H7	109.669
F4	C2	F5	108.398	F4	C2	H8	109.096
F5	C2	H8	108.421	H6	C1	H7	109.568

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.034
2	C	0.443
3	F	-0.304
4	F	-0.289
5	F	-0.281
6	H	0.144
7	H	0.134
8	H	0.120

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.185	-1.330	0.340	1.386
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.105	1.370	1.189
y	1.370	-27.004	0.477
z	1.189	0.477	-24.369

Traceless
	x	y	z
x	-5.419	1.370	1.189
y	1.370	0.733	0.477
z	1.189	0.477	4.685

Polar
3z²-r²	9.371
x²-y²	-4.101
xy	1.370
xz	1.189
yz	0.477

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.523	-0.005	0.020
y	-0.005	3.550	0.034
z	0.020	0.034	3.485

<r²> (average value of r²) Å²

<r²>	110.730
(<r²>)^1/2	10.523

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-377.385792
Energy at 298.15K
HF Energy	-377.385792
Nuclear repulsion energy	193.488381

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	2938	66.83
2	A'	3051	2924	12.50
3	A'	1508	1445	4.80
4	A'	1450	1389	23.58
5	A'	1429	1370	30.06
6	A'	1202	1152	118.04
7	A'	1130	1083	18.85
8	A'	886	849	30.60
9	A'	768	737	45.59
10	A'	511	490	11.26
11	A'	227	218	1.64
12	A"	3116	2986	27.84
13	A"	1420	1361	36.70
14	A"	1290	1236	15.25
15	A"	1169	1120	99.28
16	A"	974	934	52.24
17	A"	370	354	0.20
18	A"	110	105	1.84

Unscaled Zero Point Vibrational Energy (zpe) 11838.0 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 11345.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G**

A	B	C
0.24656	0.14000	0.11450

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	-0.832	0.000
C2	0.355	0.631	0.000
F3	-0.388	-1.618	0.000
F4	-0.388	0.921	1.100
F5	-0.388	0.921	-1.100
H6	1.336	-1.047	-0.894
H7	1.336	-1.047	0.894
H8	1.247	1.274	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5119	1.3737	2.3562	2.3562	1.0964	1.0964	2.1661
C2	1.5119		2.3689	1.3591	1.3591	2.1388	2.1388	1.0991
F3	1.3737	2.3689		2.7677	2.7677	2.0240	2.0240	3.3222
F4	2.3562	1.3591	2.7677		2.2002	3.2893	2.6243	2.0017
F5	2.3562	1.3591	2.7677	2.2002		2.6243	3.2893	2.0017
H6	1.0964	2.1388	2.0240	3.2893	2.6243		1.7875	2.4883
H7	1.0964	2.1388	2.0240	2.6243	3.2893	1.7875		2.4883
H8	2.1661	1.0991	3.3222	2.0017	2.0017	2.4883	2.4883

picture of Ethane, 1,1,2-trifluoro state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.197	C1	C2	F5	110.197
C1	C2	H8	111.131	C2	C1	F3	110.269
C2	C1	H6	109.131	C2	C1	H7	109.131
F3	C1	H6	109.540	F3	C1	H7	109.540
F4	C2	F5	108.083	F4	C2	H8	108.577
F5	C2	H8	108.577	H6	C1	H7	109.210

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.047
2	C	0.453
3	F	-0.298
4	F	-0.283
5	F	-0.283
6	H	0.131
7	H	0.131
8	H	0.103

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.838	0.085	0.000	2.839
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.611	-0.306	0.000
y	-0.306	-28.052	0.000
z	0.000	0.000	-27.711

Traceless
	x	y	z
x	3.270	-0.306	0.000
y	-0.306	-1.891	0.000
z	0.000	0.000	-1.379

Polar
3z²-r²	-2.758
x²-y²	3.441
xy	-0.306
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.540	0.016	0.000
y	0.016	3.545	0.000
z	0.000	0.000	3.538

<r²> (average value of r²) Å²

<r²>	102.533
(<r²>)^1/2	10.126

All results from a given calculation for CHF₂CH₂F (Ethane, 1,1,2-trifluoro)

using model chemistry: B3PW91/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

	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. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CHF2CH2F (Ethane, 1,1,2-trifluoro)

using model chemistry: B3PW91/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

All results from a given calculation for CHF₂CH₂F (Ethane, 1,1,2-trifluoro)