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 HSEh1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-377.345856
Energy at 298.15K
HF Energy	-377.345856
Nuclear repulsion energy	191.178834

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 HSEh1PBE/aug-cc-pVTZ

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	3133	3014	16.59	33.81	0.67	0.80
2	A	3090	2972	22.92	83.89	0.28	0.44
3	A	3070	2953	14.66	137.35	0.05	0.10
4	A	1488	1431	6.40	3.78	0.73	0.84
5	A	1453	1398	13.68	1.38	0.54	0.70
6	A	1394	1340	16.42	2.26	0.74	0.85
7	A	1340	1289	10.46	1.40	0.75	0.86
8	A	1269	1220	14.46	3.46	0.67	0.80
9	A	1168	1124	89.23	3.93	0.55	0.71
10	A	1136	1093	6.91	1.88	0.42	0.59
11	A	1124	1081	278.29	0.10	0.55	0.71
12	A	1103	1061	19.32	6.41	0.39	0.56
13	A	913	878	31.97	4.24	0.24	0.38
14	A	582	560	3.51	1.84	0.24	0.39
15	A	477	459	17.95	0.52	0.73	0.85
16	A	429	412	5.07	1.33	0.39	0.56
17	A	244	234	7.76	0.06	0.50	0.67
18	A	117	112	7.94	0.04	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 11764.2 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 11314.8 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 HSEh1PBE/aug-cc-pVTZ

A	B	C
0.30485	0.12152	0.09381

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	-0.583	-0.285
C2	0.466	0.019	0.326
F3	-1.878	0.112	0.152
F4	1.525	-0.764	-0.006
F5	0.689	1.255	-0.181
H6	-0.716	-0.518	-1.373
H7	-0.865	-1.626	0.026
H8	0.413	0.103	1.414

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5086	1.3747	2.3242	2.3523	1.0920	1.0916	2.1838
C2	1.5086		2.3523	1.3585	1.3536	2.1379	2.1369	1.0930
F3	1.3747	2.3523		3.5176	2.8302	2.0184	2.0154	2.6160
F4	2.3242	1.3585	3.5176		2.1915	2.6362	2.5404	2.0011
F5	2.3523	1.3536	2.8302	2.1915		2.5569	3.2793	1.9868
H6	1.0920	2.1379	2.0184	2.6362	2.5569		1.7906	3.0706
H7	1.0916	2.1369	2.0154	2.5404	3.2793	1.7906		2.5589
H8	2.1838	1.0930	2.6160	2.0011	1.9868	3.0706	2.5589

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	108.202	C1	C2	F5	110.422
C1	C2	H8	113.186	C2	C1	F3	109.251
C2	C1	H6	109.543	C2	C1	H7	109.491
F3	C1	H6	109.292	F3	C1	H7	109.074
F4	C2	F5	107.814	F4	C2	H8	108.952
F5	C2	H8	108.126	H6	C1	H7	110.171

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.106
2	C	0.515
3	F	-0.399
4	F	-0.374
5	F	-0.365
6	H	0.219
7	H	0.253
8	H	0.257

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

	x	y	z	Total
	-0.297	-1.458	0.366	1.532
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.504	1.687	1.543
y	1.687	-28.074	0.511
z	1.543	0.511	-24.935

Traceless
	x	y	z
x	-6.000	1.687	1.543
y	1.687	0.645	0.511
z	1.543	0.511	5.354

Polar
3z²-r²	10.709
x²-y²	-4.430
xy	1.687
xz	1.543
yz	0.511

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

	x	y	z
x	4.649	-0.037	-0.005
y	-0.037	4.484	0.063
z	-0.005	0.063	4.245

<r²> (average value of r²) Å²

<r²>	111.104
(<r²>)^1/2	10.541

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-377.344021
Energy at 298.15K
HF Energy	-377.344021
Nuclear repulsion energy	193.846430

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 HSEh1PBE/aug-cc-pVTZ

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'	3070	2952	54.04	165.69	0.02	0.04
2	A'	3056	2939	1.27	45.14	0.63	0.78
3	A'	1482	1425	8.26	3.54	0.72	0.84
4	A'	1431	1376	19.20	1.88	0.34	0.51
5	A'	1409	1355	17.02	1.52	0.65	0.79
6	A'	1197	1151	125.21	4.07	0.15	0.26
7	A'	1119	1076	30.79	3.45	0.75	0.86
8	A'	879	845	28.55	7.24	0.11	0.20
9	A'	768	738	50.05	2.23	0.43	0.60
10	A'	521	501	11.93	0.98	0.75	0.85
11	A'	234	225	1.48	0.20	0.31	0.48
12	A"	3118	2999	12.92	47.80	0.75	0.86
13	A"	1382	1329	22.41	0.99	0.75	0.86
14	A"	1284	1235	20.37	6.35	0.75	0.86
15	A"	1143	1099	124.39	1.60	0.75	0.86
16	A"	955	919	60.32	1.98	0.75	0.86
17	A"	370	356	0.44	0.22	0.75	0.86
18	A"	116	112	1.94	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11765.6 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 11316.2 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 HSEh1PBE/aug-cc-pVTZ

A	B	C
0.24964	0.13935	0.11432

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.733	-0.834	0.000
C2	0.355	0.626	0.000
F3	-0.386	-1.625	0.000
F4	-0.386	0.928	1.093
F5	-0.386	0.928	-1.093
H6	1.322	-1.050	-0.894
H7	1.322	-1.050	0.894
H8	1.246	1.263	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5073	1.3700	2.3558	2.3558	1.0928	1.0928	2.1583
C2	1.5073		2.3692	1.3548	1.3548	2.1317	2.1317	1.0954
F3	1.3700	2.3692		2.7771	2.7771	2.0118	2.0118	3.3168
F4	2.3558	1.3548	2.7771		2.1862	3.2836	2.6217	1.9926
F5	2.3558	1.3548	2.7771	2.1862		2.6217	3.2836	1.9926
H6	1.0928	2.1317	2.0118	3.2836	2.6217		1.7880	2.4811
H7	1.0928	2.1317	2.0118	2.6217	3.2836	1.7880		2.4811
H8	2.1583	1.0954	3.3168	1.9926	1.9926	2.4811	2.4811

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	110.683	C1	C2	F5	110.683
C1	C2	H8	111.058	C2	C1	F3	110.769
C2	C1	H6	109.107	C2	C1	H7	109.107
F3	C1	H6	109.028	F3	C1	H7	109.028
F4	C2	F5	107.575	F4	C2	H8	108.364
F5	C2	H8	108.364	H6	C1	H7	109.789

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.131
2	C	0.512
3	F	-0.393
4	F	-0.367
5	F	-0.367
6	H	0.241
7	H	0.241
8	H	0.264

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

	x	y	z	Total
	3.142	0.047	0.000	3.142
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.455	-0.360	0.000
y	-0.360	-28.942	0.000
z	0.000	0.000	-28.722

Traceless
	x	y	z
x	3.377	-0.360	0.000
y	-0.360	-1.854	0.000
z	0.000	0.000	-1.523

Polar
3z²-r²	-3.046
x²-y²	3.487
xy	-0.360
xz	0.000
yz	0.000

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

	x	y	z
x	4.459	-0.027	0.000
y	-0.027	4.546	0.000
z	0.000	0.000	4.392

<r²> (average value of r²) Å²

<r²>	103.043
(<r²>)^1/2	10.151

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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: HSEh1PBE/aug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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