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/Def2TZVPP

	hartrees
Energy at 0K	-377.359517
Energy at 298.15K
HF Energy	-377.359517
Nuclear repulsion energy	191.276213

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/Def2TZVPP

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	3135	3135	19.59	36.24	0.69	0.81
2	A	3091	3091	26.29	83.84	0.32	0.48
3	A	3071	3071	14.48	132.02	0.06	0.12
4	A	1490	1490	5.49	4.62	0.73	0.84
5	A	1457	1457	15.10	2.01	0.47	0.64
6	A	1399	1399	17.42	3.01	0.74	0.85
7	A	1343	1343	12.42	1.87	0.75	0.86
8	A	1270	1270	14.02	5.15	0.71	0.83
9	A	1171	1171	91.25	4.04	0.64	0.78
10	A	1138	1138	9.88	1.86	0.49	0.66
11	A	1129	1129	269.28	0.10	0.32	0.49
12	A	1106	1106	19.04	5.43	0.47	0.64
13	A	915	915	32.12	3.96	0.31	0.47
14	A	583	583	3.67	1.82	0.34	0.51
15	A	478	478	17.78	0.64	0.73	0.84
16	A	429	429	5.07	1.40	0.49	0.66
17	A	244	244	7.73	0.07	0.61	0.76
18	A	119	119	7.89	0.03	0.66	0.80

Unscaled Zero Point Vibrational Energy (zpe) 11784.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11784.1 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/Def2TZVPP

A	B	C
0.30497	0.12172	0.09394

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

Geometric Data calculated at HSEh1PBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	-0.584	-0.284
C2	0.466	0.020	0.325
F3	-1.877	0.110	0.152
F4	1.525	-0.762	-0.006
F5	0.686	1.255	-0.181
H6	-0.713	-0.520	-1.373
H7	-0.862	-1.626	0.027
H8	0.413	0.102	1.414

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5081	1.3738	2.3231	2.3501	1.0922	1.0918	2.1826
C2	1.5081		2.3508	1.3578	1.3527	2.1367	2.1365	1.0932
F3	1.3738	2.3508		3.5156	2.8260	2.0189	2.0151	2.6140
F4	2.3231	1.3578	3.5156		2.1920	2.6338	2.5395	2.0007
F5	2.3501	1.3527	2.8260	2.1920		2.5547	3.2776	1.9868
H6	1.0922	2.1367	2.0189	2.6338	2.5547		1.7907	3.0694
H7	1.0918	2.1365	2.0151	2.5395	3.2776	1.7907		2.5571
H8	2.1826	1.0932	2.6140	2.0007	1.9868	3.0694	2.5571

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	108.196	C1	C2	F5	110.346
C1	C2	H8	113.110	C2	C1	F3	109.229
C2	C1	H6	109.475	C2	C1	H7	109.487
F3	C1	H6	109.382	F3	C1	H7	109.093
F4	C2	F5	107.940	F4	C2	H8	108.947
F5	C2	H8	108.173	H6	C1	H7	110.158

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.088
2	C	0.289
3	F	-0.219
4	F	-0.195
5	F	-0.188
6	H	0.085
7	H	0.077
8	H	0.063

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

	x	y	z	Total
	-0.284	-1.432	0.355	1.502
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.225	1.612	1.462
y	1.612	-27.853	0.513
z	1.462	0.513	-24.834

Traceless
	x	y	z
x	-5.882	1.612	1.462
y	1.612	0.676	0.513
z	1.462	0.513	5.206

Polar
3z²-r²	10.411
x²-y²	-4.372
xy	1.612
xz	1.462
yz	0.513

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

	x	y	z
x	4.180	-0.044	-0.005
y	-0.044	4.088	0.048
z	-0.005	0.048	3.886

<r²> (average value of r²) Å²

<r²>	110.860
(<r²>)^1/2	10.529

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at HSEh1PBE/Def2TZVPP

	hartrees
Energy at 0K	-377.357621
Energy at 298.15K
HF Energy	-377.357621
Nuclear repulsion energy	193.949484

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/Def2TZVPP

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	3070	56.02	154.16	0.02	0.03
2	A'	3056	3056	2.93	48.08	0.67	0.80
3	A'	1484	1484	7.50	4.29	0.73	0.84
4	A'	1435	1435	22.66	2.55	0.35	0.52
5	A'	1413	1413	18.62	1.82	0.68	0.81
6	A'	1200	1200	127.02	3.56	0.28	0.44
7	A'	1122	1122	29.00	3.26	0.75	0.85
8	A'	881	881	29.97	5.89	0.15	0.26
9	A'	769	769	49.55	2.42	0.51	0.68
10	A'	522	522	11.83	1.24	0.75	0.86
11	A'	235	235	1.65	0.18	0.48	0.65
12	A"	3119	3119	15.33	50.43	0.75	0.86
13	A"	1388	1388	23.44	1.16	0.75	0.86
14	A"	1287	1287	19.35	9.27	0.75	0.86
15	A"	1148	1148	121.82	1.27	0.75	0.86
16	A"	958	958	59.82	2.36	0.75	0.86
17	A"	370	370	0.32	0.23	0.75	0.86
18	A"	117	117	1.94	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11787.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11787.7 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/Def2TZVPP

A	B	C
0.24982	0.13954	0.11444

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

Geometric Data calculated at HSEh1PBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.732	-0.833	0.000
C2	0.354	0.626	0.000
F3	-0.386	-1.624	0.000
F4	-0.386	0.927	1.093
F5	-0.386	0.927	-1.093
H6	1.323	-1.049	-0.894
H7	1.323	-1.049	0.894
H8	1.246	1.262	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5068	1.3688	2.3544	2.3544	1.0929	1.0929	2.1576
C2	1.5068		2.3677	1.3538	1.3538	2.1310	2.1310	1.0956
F3	1.3688	2.3677		2.7754	2.7754	2.0118	2.0118	3.3152
F4	2.3544	1.3538	2.7754		2.1857	3.2820	2.6201	1.9920
F5	2.3544	1.3538	2.7754	2.1857		2.6201	3.2820	1.9920
H6	1.0929	2.1310	2.0118	3.2820	2.6201		1.7873	2.4793
H7	1.0929	2.1310	2.0118	2.6201	3.2820	1.7873		2.4793
H8	2.1576	1.0956	3.3152	1.9920	1.9920	2.4793	2.4793

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	110.664	C1	C2	F5	110.664
C1	C2	H8	111.019	C2	C1	F3	110.757
C2	C1	H6	109.071	C2	C1	H7	109.071
F3	C1	H6	109.110	F3	C1	H7	109.110
F4	C2	F5	107.655	F4	C2	H8	108.364
F5	C2	H8	108.364	H6	C1	H7	109.710

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.088
2	C	0.310
3	F	-0.210
4	F	-0.189
5	F	-0.189
6	H	0.073
7	H	0.073
8	H	0.044

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

	x	y	z	Total
	3.081	0.048	0.000	3.082
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.296	-0.344	0.000
y	-0.344	-28.751	0.000
z	0.000	0.000	-28.510

Traceless
	x	y	z
x	3.335	-0.344	0.000
y	-0.344	-1.848	0.000
z	0.000	0.000	-1.487

Polar
3z²-r²	-2.974
x²-y²	3.455
xy	-0.344
xz	0.000
yz	0.000

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

	x	y	z
x	4.072	-0.011	0.000
y	-0.011	4.093	0.000
z	0.000	0.000	4.028

<r²> (average value of r²) Å²

<r²>	102.834
(<r²>)^1/2	10.141

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

using model chemistry: HSEh1PBE/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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