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 TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-377.540687
Energy at 298.15K
HF Energy	-377.540687
Nuclear repulsion energy	190.796243

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3105	2997	37.03	39.14	0.72	0.83
2	A	3060	2953	34.64	90.90	0.33	0.49
3	A	3043	2937	21.23	104.31	0.08	0.15
4	A	1509	1456	2.42	7.67	0.72	0.84
5	A	1453	1402	10.86	2.82	0.67	0.81
6	A	1413	1364	20.30	4.07	0.74	0.85
7	A	1348	1301	20.28	2.65	0.75	0.86
8	A	1264	1220	10.52	7.57	0.72	0.84
9	A	1162	1122	76.85	3.80	0.56	0.72
10	A	1134	1094	11.76	2.93	0.58	0.74
11	A	1125	1085	226.66	0.24	0.33	0.50
12	A	1101	1062	13.04	5.54	0.44	0.61
13	A	906	875	26.38	5.21	0.31	0.48
14	A	570	550	3.20	1.78	0.35	0.51
15	A	462	446	13.92	0.68	0.72	0.84
16	A	417	402	5.37	1.38	0.49	0.66
17	A	224	216	6.57	0.04	0.56	0.72
18	A	111	107	5.87	0.01	0.65	0.79

Unscaled Zero Point Vibrational Energy (zpe) 11703.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 11294.0 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 TPSSh/6-31G(2df,p)

A	B	C
0.30365	0.12155	0.09367

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	-0.604	-0.273
C2	0.472	0.021	0.331
F3	-1.874	0.109	0.145
F4	1.543	-0.748	-0.013
F5	0.660	1.262	-0.183
H6	-0.703	-0.565	-1.366
H7	-0.864	-1.644	0.057
H8	0.424	0.101	1.423

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5195	1.3759	2.3358	2.3549	1.0953	1.0953	2.1930
C2	1.5195		2.3551	1.3615	1.3563	2.1451	2.1524	1.0961
F3	1.3759	2.3551		3.5258	2.8030	2.0270	2.0253	2.6290
F4	2.3358	1.3615	3.5258		2.2013	2.6278	2.5692	2.0080
F5	2.3549	1.3563	2.8030	2.2013		2.5673	3.2901	1.9957
H6	1.0953	2.1451	2.0270	2.6278	2.5673		1.7934	3.0803
H7	1.0953	2.1524	2.0253	2.5692	3.2901	1.7934		2.5629
H8	2.1930	1.0961	2.6290	2.0080	1.9957	3.0803	2.5629

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	108.213	C1	C2	F5	109.816
C1	C2	H8	112.952	C2	C1	F3	108.759
C2	C1	H6	109.166	C2	C1	H7	109.739
F3	C1	H6	109.698	F3	C1	H7	109.554
F4	C2	F5	108.182	F4	C2	H8	109.102
F5	C2	H8	108.470	H6	C1	H7	109.906

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.134
2	C	0.145
3	F	-0.159
4	F	-0.131
5	F	-0.127
6	H	0.149
7	H	0.140
8	H	0.119

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

	x	y	z	Total
	-0.195	-1.275	0.338	1.334
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	3.976	0.009	0.032
y	0.009	3.908	0.043
z	0.032	0.043	3.789

<r²> (average value of r²) Å²

<r²>	110.609
(<r²>)^1/2	10.517

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-377.538946
Energy at 298.15K
HF Energy	-377.538946
Nuclear repulsion energy	193.821263

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3041	2934	68.83	128.73	0.02	0.05
2	A'	3025	2919	12.99	53.56	0.69	0.82
3	A'	1505	1452	3.44	7.11	0.71	0.83
4	A'	1433	1383	10.26	1.95	0.58	0.73
5	A'	1414	1365	31.99	4.29	0.64	0.78
6	A'	1181	1140	114.20	4.25	0.32	0.49
7	A'	1111	1072	18.63	2.50	0.75	0.86
8	A'	871	840	24.71	7.66	0.19	0.32
9	A'	757	731	41.77	2.66	0.46	0.63
10	A'	509	492	10.06	1.30	0.75	0.86
11	A'	220	212	1.36	0.09	0.37	0.54
12	A"	3087	2979	30.34	55.90	0.75	0.86
13	A"	1406	1357	25.35	1.67	0.75	0.86
14	A"	1279	1234	13.91	12.99	0.75	0.86
15	A"	1146	1106	91.61	0.71	0.75	0.86
16	A"	961	928	57.13	3.40	0.75	0.86
17	A"	355	343	0.15	0.14	0.75	0.86
18	A"	103	99	1.57	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11701.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 11291.9 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 TPSSh/6-31G(2df,p)

A	B	C
0.24651	0.14119	0.11569

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.746	-0.834	0.000
C2	0.359	0.635	0.000
F3	-0.391	-1.603	0.000
F4	-0.391	0.914	1.097
F5	-0.391	0.914	-1.097
H6	1.338	-1.055	-0.896
H7	1.338	-1.055	0.896
H8	1.242	1.289	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5188	1.3721	2.3560	2.3560	1.0964	1.0964	2.1798
C2	1.5188		2.3596	1.3578	1.3578	2.1487	2.1487	1.0984
F3	1.3721	2.3596		2.7452	2.7452	2.0225	2.0225	3.3202
F4	2.3560	1.3578	2.7452		2.1942	3.2920	2.6280	2.0021
F5	2.3560	1.3578	2.7452	2.1942		2.6280	3.2920	2.0021
H6	1.0964	2.1487	2.0225	3.2920	2.6280		1.7916	2.5112
H7	1.0964	2.1487	2.0225	2.6280	3.2920	1.7916		2.5112
H8	2.1798	1.0984	3.3202	2.0021	2.0021	2.5112	2.5112

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	109.843	C1	C2	F5	109.843
C1	C2	H8	111.785	C2	C1	F3	109.308
C2	C1	H6	109.433	C2	C1	H7	109.433
F3	C1	H6	109.533	F3	C1	H7	109.533
F4	C2	F5	107.802	F4	C2	H8	108.736
F5	C2	H8	108.736	H6	C1	H7	109.586

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.129
2	C	0.165
3	F	-0.156
4	F	-0.132
5	F	-0.132
6	H	0.139
7	H	0.139
8	H	0.105

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

	x	y	z	Total
	2.713	0.079	0.000	2.714
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	3.881	-0.017	0.000
y	-0.017	3.981	0.000
z	0.000	0.000	3.867

<r²> (average value of r²) Å²

<r²>	101.962
(<r²>)^1/2	10.098

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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