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/3-21G

	hartrees
Energy at 0K	-375.133564
Energy at 298.15K
HF Energy	-375.133564
Nuclear repulsion energy	188.575856

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/3-21G

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	3162	3046	34.77	31.96	0.54	0.71
2	A	3132	3017	28.32	83.65	0.46	0.63
3	A	3104	2990	9.95	102.23	0.10	0.18
4	A	1568	1510	3.65	11.93	0.74	0.85
5	A	1480	1426	12.68	5.02	0.74	0.85
6	A	1463	1410	20.71	8.17	0.74	0.85
7	A	1380	1330	16.89	4.72	0.75	0.86
8	A	1292	1244	7.41	10.70	0.73	0.85
9	A	1182	1139	99.23	4.66	0.73	0.85
10	A	1154	1112	15.05	3.57	0.69	0.82
11	A	1138	1096	104.95	1.88	0.46	0.63
12	A	1103	1062	7.92	7.40	0.48	0.65
13	A	938	903	19.98	5.80	0.32	0.49
14	A	556	536	4.78	2.19	0.44	0.61
15	A	451	434	18.81	0.94	0.74	0.85
16	A	413	398	7.52	1.78	0.56	0.72
17	A	217	209	10.12	0.06	0.60	0.75
18	A	125	120	8.85	0.04	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 11929.1 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 11491.3 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/3-21G

A	B	C
0.29086	0.11962	0.09168

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.755	-0.588	-0.307
C2	0.462	0.026	0.335
F3	-1.902	0.082	0.160
F4	1.547	-0.776	0.004
F5	0.671	1.295	-0.181
H6	-0.660	-0.488	-1.392
H7	-0.792	-1.647	-0.041
H8	0.357	0.091	1.419

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5062	1.4080	2.3305	2.3652	1.0935	1.0924	2.1623
C2	1.5062		2.3707	1.3901	1.3851	2.1223	2.1240	1.0913
F3	1.4080	2.3707		3.5578	2.8647	2.0674	2.0644	2.5865
F4	2.3305	1.3901	3.5578		2.2561	2.6272	2.4963	2.0423
F5	2.3652	1.3851	2.8647	2.2561		2.5337	3.2883	2.0269
H6	1.0935	2.1223	2.0674	2.6272	2.5337		1.7844	3.0448
H7	1.0924	2.1240	2.0644	2.4963	3.2883	1.7844		2.5434
H8	2.1623	1.0913	2.5865	2.0423	2.0269	3.0448	2.5434

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	107.089	C1	C2	F5	109.706
C1	C2	H8	111.711	C2	C1	F3	108.828
C2	C1	H6	108.398	C2	C1	H7	108.595
F3	C1	H6	110.849	F3	C1	H7	110.671
F4	C2	F5	108.774	F4	C2	H8	110.208
F5	C2	H8	109.293	H6	C1	H7	109.437

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.171
2	C	0.341
3	F	-0.294
4	F	-0.295
5	F	-0.288
6	H	0.246
7	H	0.230
8	H	0.231

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

	x	y	z	Total
	-0.191	-1.431	0.334	1.481
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.196	1.401	1.285
y	1.401	-27.474	0.584
z	1.285	0.584	-24.255

Traceless
	x	y	z
x	-6.332	1.401	1.285
y	1.401	0.752	0.584
z	1.285	0.584	5.580

Polar
3z²-r²	11.161
x²-y²	-4.723
xy	1.401
xz	1.285
yz	0.584

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

	x	y	z
x	2.972	-0.091	-0.048
y	-0.091	3.090	0.029
z	-0.048	0.029	2.941

<r²> (average value of r²) Å²

<r²>	112.836
(<r²>)^1/2	10.622

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-375.130096
Energy at 298.15K
HF Energy	-375.130096
Nuclear repulsion energy	191.263306

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/3-21G

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'	3106	2992	58.80	109.21	0.05	0.09
2	A'	3087	2974	11.28	54.47	0.58	0.73
3	A'	1561	1504	3.40	12.95	0.74	0.85
4	A'	1497	1442	6.16	2.65	0.74	0.85
5	A'	1435	1383	28.49	8.14	0.69	0.81
6	A'	1192	1148	79.60	5.84	0.46	0.63
7	A'	1097	1057	8.73	3.22	0.71	0.83
8	A'	887	855	30.97	7.71	0.16	0.28
9	A'	744	717	38.70	3.18	0.54	0.70
10	A'	482	464	14.53	2.11	0.75	0.86
11	A'	217	209	1.95	0.14	0.52	0.69
12	A"	3141	3026	22.71	55.64	0.75	0.86
13	A"	1457	1404	34.06	1.80	0.75	0.86
14	A"	1323	1275	7.42	24.51	0.75	0.86
15	A"	1176	1133	63.21	1.20	0.75	0.86
16	A"	1007	970	39.56	4.44	0.75	0.86
17	A"	344	331	0.02	0.23	0.75	0.86
18	A"	118	114	2.32	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11936.4 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 11498.3 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/3-21G

A	B	C
0.23596	0.13897	0.11268

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.754	-0.818	0.000
C2	0.362	0.636	0.000
F3	-0.395	-1.630	0.000
F4	-0.395	0.918	1.127
F5	-0.395	0.918	-1.127
H6	1.356	-1.014	-0.892
H7	1.356	-1.014	0.892
H8	1.256	1.265	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5057	1.4065	2.3673	2.3673	1.0939	1.0939	2.1429
C2	1.5057		2.3884	1.3865	1.3865	2.1230	2.1230	1.0939
F3	1.4065	2.3884		2.7860	2.7860	2.0590	2.0590	3.3327
F4	2.3673	1.3865	2.7860		2.2541	3.2980	2.6183	2.0291
F5	2.3673	1.3865	2.7860	2.2541		2.6183	3.2980	2.0291
H6	1.0939	2.1230	2.0590	3.2980	2.6183		1.7839	2.4498
H7	1.0939	2.1230	2.0590	2.6183	3.2980	1.7839		2.4498
H8	2.1429	1.0939	3.3327	2.0291	2.0291	2.4498	2.4498

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	109.802	C1	C2	F5	109.802
C1	C2	H8	110.030	C2	C1	F3	110.150
C2	C1	H6	108.460	C2	C1	H7	108.460
F3	C1	H6	110.240	F3	C1	H7	110.240
F4	C2	F5	108.754	F4	C2	H8	109.215
F5	C2	H8	109.215	H6	C1	H7	109.246

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.152
2	C	0.351
3	F	-0.286
4	F	-0.289
5	F	-0.289
6	H	0.228
7	H	0.228
8	H	0.209

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

	x	y	z	Total
	3.230	0.161	0.000	3.234
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.605	-0.256	0.000
y	-0.256	-28.594	0.000
z	0.000	0.000	-28.245

Traceless
	x	y	z
x	3.814	-0.256	0.000
y	-0.256	-2.169	0.000
z	0.000	0.000	-1.646

Polar
3z²-r²	-3.291
x²-y²	3.989
xy	-0.256
xz	0.000
yz	0.000

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

	x	y	z
x	3.073	0.069	0.000
y	0.069	2.935	0.000
z	0.000	0.000	3.086

<r²> (average value of r²) Å²

<r²>	104.249
(<r²>)^1/2	10.210

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

using model chemistry: HSEh1PBE/3-21G

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/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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