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 wB97X-D/daug-cc-pVTZ

	hartrees
Energy at 0K	-377.583598
Energy at 298.15K
HF Energy	-377.583598
Nuclear repulsion energy	191.031830

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 wB97X-D/daug-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	3139	3139	17.47	33.25	0.69	0.82
2	A	3096	3096	23.11	84.44	0.27	0.42
3	A	3075	3075	15.97	128.97	0.05	0.10
4	A	1501	1501	6.26	3.68	0.74	0.85
5	A	1463	1463	12.18	1.25	0.54	0.70
6	A	1404	1404	17.50	2.17	0.74	0.85
7	A	1352	1352	10.90	1.37	0.75	0.86
8	A	1279	1279	13.87	3.46	0.67	0.80
9	A	1170	1170	90.45	3.84	0.48	0.65
10	A	1139	1139	8.10	2.13	0.50	0.67
11	A	1121	1121	278.74	0.24	0.39	0.56
12	A	1102	1102	25.04	6.45	0.36	0.53
13	A	916	916	33.60	4.49	0.23	0.37
14	A	585	585	3.69	1.88	0.22	0.36
15	A	483	483	19.29	0.50	0.74	0.85
16	A	431	431	4.58	1.38	0.38	0.56
17	A	249	249	7.92	0.07	0.47	0.64
18	A	120	120	8.04	0.03	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 11812.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11812.1 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 wB97X-D/daug-cc-pVTZ

A	B	C
0.30463	0.12111	0.09358

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

Geometric Data calculated at wB97X-D/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.780	-0.581	-0.287
C2	0.467	0.020	0.325
F3	-1.881	0.114	0.154
F4	1.524	-0.767	-0.005
F5	0.697	1.253	-0.181
H6	-0.723	-0.513	-1.374
H7	-0.870	-1.623	0.022
H8	0.414	0.103	1.412

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5135	1.3747	2.3283	2.3570	1.0907	1.0903	2.1860
C2	1.5135		2.3564	1.3583	1.3532	2.1420	2.1393	1.0916
F3	1.3747	2.3564		3.5207	2.8380	2.0172	2.0137	2.6170
F4	2.3283	1.3583	3.5207		2.1908	2.6432	2.5420	1.9997
F5	2.3570	1.3532	2.8380	2.1908		2.5611	3.2812	1.9860
H6	1.0907	2.1420	2.0172	2.6432	2.5611		1.7894	3.0716
H7	1.0903	2.1393	2.0137	2.5420	3.2812	1.7894		2.5603
H8	2.1860	1.0916	2.6170	1.9997	1.9860	3.0716	2.5603

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	108.216	C1	C2	F5	110.486
C1	C2	H8	113.098	C2	C1	F3	109.254
C2	C1	H6	109.607	C2	C1	H7	109.417
F3	C1	H6	109.276	F3	C1	H7	109.012
F4	C2	F5	107.796	F4	C2	H8	108.932
F5	C2	H8	108.173	H6	C1	H7	110.256

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.153
2	C	1.378
3	F	-1.020
4	F	-0.839
5	F	-0.891
6	H	0.393
7	H	0.465
8	H	0.667

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

	x	y	z	Total
	-0.298	-1.455	0.362	1.528
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.393	1.692	1.558
y	1.692	-27.957	0.512
z	1.558	0.512	-24.813

Traceless
	x	y	z
x	-6.008	1.692	1.558
y	1.692	0.647	0.512
z	1.558	0.512	5.361

Polar
3z²-r²	10.723
x²-y²	-4.436
xy	1.692
xz	1.558
yz	0.512

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

	x	y	z
x	4.652	-0.036	-0.007
y	-0.036	4.487	0.057
z	-0.007	0.057	4.258

<r²> (average value of r²) Å²

<r²>	111.261
(<r²>)^1/2	10.548

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at wB97X-D/daug-cc-pVTZ

	hartrees
Energy at 0K	-377.581718
Energy at 298.15K
HF Energy	-377.581718
Nuclear repulsion energy	193.665365

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 wB97X-D/daug-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'	3074	3074	55.53	163.10	0.02	0.04
2	A'	3060	3060	1.45	43.90	0.63	0.77
3	A'	1496	1496	8.08	3.43	0.73	0.85
4	A'	1440	1440	15.78	1.65	0.30	0.46
5	A'	1419	1419	19.81	1.71	0.63	0.78
6	A'	1198	1198	127.24	4.19	0.15	0.27
7	A'	1119	1119	31.82	3.37	0.75	0.86
8	A'	877	877	29.94	7.62	0.11	0.20
9	A'	768	768	50.68	2.31	0.41	0.58
10	A'	524	524	11.96	0.95	0.74	0.85
11	A'	238	238	1.56	0.22	0.30	0.46
12	A"	3124	3124	13.97	46.75	0.75	0.86
13	A"	1394	1394	23.03	1.01	0.75	0.86
14	A"	1294	1294	20.00	6.21	0.75	0.86
15	A"	1146	1146	123.11	1.43	0.75	0.86
16	A"	961	961	67.41	2.02	0.75	0.86
17	A"	374	374	0.37	0.22	0.75	0.86
18	A"	117	117	1.98	0.06	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11810.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11810.7 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 wB97X-D/daug-cc-pVTZ

A	B	C
0.24986	0.13866	0.11381

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

Geometric Data calculated at wB97X-D/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.732	-0.837	0.000
C2	0.354	0.627	0.000
F3	-0.385	-1.630	0.000
F4	-0.385	0.932	1.093
F5	-0.385	0.932	-1.093
H6	1.321	-1.053	-0.893
H7	1.321	-1.053	0.893
H8	1.246	1.260	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5121	1.3698	2.3603	2.3603	1.0915	1.0915	2.1596
C2	1.5121		2.3749	1.3544	1.3544	2.1340	2.1340	1.0940
F3	1.3698	2.3749		2.7850	2.7850	2.0104	2.0104	3.3189
F4	2.3603	1.3544	2.7850		2.1862	3.2854	2.6245	1.9910
F5	2.3603	1.3544	2.7850	2.1862		2.6245	3.2854	1.9910
H6	1.0915	2.1340	2.0104	3.2854	2.6245		1.7866	2.4807
H7	1.0915	2.1340	2.0104	2.6245	3.2854	1.7866		2.4807
H8	2.1596	1.0940	3.3189	1.9910	1.9910	2.4807	2.4807

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	110.743	C1	C2	F5	110.743
C1	C2	H8	110.908	C2	C1	F3	110.896
C2	C1	H6	109.028	C2	C1	H7	109.028
F3	C1	H6	109.009	F3	C1	H7	109.009
F4	C2	F5	107.626	F4	C2	H8	108.355
F5	C2	H8	108.355	H6	C1	H7	109.859

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.272
2	C	1.393
3	F	-0.998
4	F	-0.896
5	F	-0.896
6	H	0.440
7	H	0.440
8	H	0.790

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

	x	y	z	Total
	3.147	0.053	0.000	3.148
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.314	-0.365	0.000
y	-0.365	-28.854	0.000
z	0.000	0.000	-28.604

Traceless
	x	y	z
x	3.415	-0.365	0.000
y	-0.365	-1.895	0.000
z	0.000	0.000	-1.520

Polar
3z²-r²	-3.039
x²-y²	3.540
xy	-0.365
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	-0.025	0.000
y	-0.025	4.553	0.000
z	0.000	0.000	4.406

<r²> (average value of r²) Å²

<r²>	103.251
(<r²>)^1/2	10.161

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

using model chemistry: wB97X-D/daug-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: wB97X-D/daug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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