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 PBEPBE/6-311G*

	hartrees
Energy at 0K	-377.251212
Energy at 298.15K
HF Energy	-377.251212
Nuclear repulsion energy	189.077180

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 PBEPBE/6-311G*

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	3047	3015	37.34	40.36	0.69	0.81
2	A	3010	2979	34.11	109.71	0.35	0.51
3	A	2985	2954	21.55	118.02	0.08	0.15
4	A	1457	1442	2.99	8.27	0.73	0.85
5	A	1411	1396	14.13	4.18	0.56	0.72
6	A	1370	1356	20.58	6.10	0.74	0.85
7	A	1303	1290	16.95	3.41	0.75	0.86
8	A	1233	1220	7.15	8.87	0.74	0.85
9	A	1113	1102	83.74	4.23	0.62	0.77
10	A	1106	1094	10.61	1.61	0.57	0.73
11	A	1063	1052	255.86	0.04	0.74	0.85
12	A	1044	1033	16.53	5.91	0.58	0.73
13	A	879	870	40.95	4.51	0.39	0.56
14	A	556	550	3.39	2.22	0.45	0.63
15	A	461	456	17.07	0.98	0.73	0.84
16	A	411	407	4.53	1.87	0.57	0.72
17	A	233	230	7.76	0.09	0.60	0.75
18	A	117	116	7.16	0.03	0.68	0.81

Unscaled Zero Point Vibrational Energy (zpe) 11398.9 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 11280.4 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 PBEPBE/6-311G*

A	B	C
0.29697	0.11931	0.09184

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	-0.594	-0.283
C2	0.470	0.022	0.331
F3	-1.898	0.104	0.150
F4	1.547	-0.768	-0.009
F5	0.681	1.276	-0.181
H6	-0.706	-0.531	-1.381
H7	-0.861	-1.646	0.032
H8	0.423	0.105	1.429

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5175	1.3917	2.3442	2.3717	1.1021	1.1020	2.2032
C2	1.5175		2.3756	1.3786	1.3716	2.1490	2.1546	1.1029
F3	1.3917	2.3756		3.5572	2.8516	2.0415	2.0377	2.6498
F4	2.3442	1.3786	3.5572		2.2274	2.6491	2.5639	2.0237
F5	2.3717	1.3716	2.8516	2.2274		2.5745	3.3114	2.0086
H6	1.1021	2.1490	2.0415	2.6491	2.5745		1.8073	3.0949
H7	1.1020	2.1546	2.0377	2.5639	3.3114	1.8073		2.5822
H8	2.2032	1.1029	2.6498	2.0237	2.0086	3.0949	2.5822

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	107.981	C1	C2	F5	110.249
C1	C2	H8	113.500	C2	C1	F3	109.409
C2	C1	H6	109.213	C2	C1	H7	109.656
F3	C1	H6	109.344	F3	C1	H7	109.042
F4	C2	F5	108.173	F4	C2	H8	108.770
F5	C2	H8	108.038	H6	C1	H7	110.160

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.197
2	C	0.213
3	F	-0.229
4	F	-0.208
5	F	-0.197
6	H	0.215
7	H	0.210
8	H	0.193

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

	x	y	z	Total
	-0.202	-1.351	0.351	1.411
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.071	1.417	1.229
y	1.417	-27.732	0.440
z	1.229	0.440	-24.915

Traceless
	x	y	z
x	-5.747	1.417	1.229
y	1.417	0.761	0.440
z	1.229	0.440	4.987

Polar
3z²-r²	9.973
x²-y²	-4.339
xy	1.417
xz	1.229
yz	0.440

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

	x	y	z
x	3.747	-0.013	0.041
y	-0.013	3.743	0.073
z	0.041	0.073	3.627

<r²> (average value of r²) Å²

<r²>	112.886
(<r²>)^1/2	10.625

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-377.248557
Energy at 298.15K
HF Energy	-377.248557
Nuclear repulsion energy	191.731044

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 PBEPBE/6-311G*

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'	2980	2949	74.46	144.89	0.02	0.05
2	A'	2965	2934	9.73	58.76	0.69	0.82
3	A'	1454	1439	5.89	7.51	0.73	0.85
4	A'	1391	1377	13.24	3.22	0.48	0.65
5	A'	1368	1354	32.90	4.94	0.63	0.77
6	A'	1137	1125	122.83	3.70	0.36	0.53
7	A'	1062	1051	24.66	3.12	0.73	0.84
8	A'	846	837	32.18	5.83	0.21	0.35
9	A'	739	731	48.19	3.11	0.58	0.73
10	A'	497	492	10.18	1.90	0.75	0.86
11	A'	223	220	1.74	0.16	0.43	0.60
12	A"	3026	2995	28.78	61.30	0.75	0.86
13	A"	1358	1344	25.75	2.20	0.75	0.86
14	A"	1246	1233	10.33	15.77	0.75	0.86
15	A"	1094	1083	97.99	1.09	0.75	0.86
16	A"	918	909	84.84	3.25	0.75	0.86
17	A"	359	355	0.15	0.36	0.75	0.86
18	A"	107	106	1.74	0.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11385.2 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 11266.8 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 PBEPBE/6-311G*

A	B	C
0.24263	0.13712	0.11202

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.741	-0.837	0.000
C2	0.359	0.632	0.000
F3	-0.390	-1.639	0.000
F4	-0.390	0.934	1.111
F5	-0.390	0.934	-1.111
H6	1.337	-1.056	-0.902
H7	1.337	-1.056	0.902
H8	1.253	1.283	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5172	1.3865	2.3763	2.3763	1.1035	1.1035	2.1807
C2	1.5172		2.3912	1.3733	1.3733	2.1494	2.1494	1.1062
F3	1.3865	2.3912		2.8024	2.8024	2.0335	2.0335	3.3524
F4	2.3763	1.3733	2.8024		2.2213	3.3158	2.6431	2.0138
F5	2.3763	1.3733	2.8024	2.2213		2.6431	3.3158	2.0138
H6	1.1035	2.1494	2.0335	3.3158	2.6431		1.8048	2.5089
H7	1.1035	2.1494	2.0335	2.6431	3.3158	1.8048		2.5089
H8	2.1807	1.1062	3.3524	2.0138	2.0138	2.5089	2.5089

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	110.496	C1	C2	F5	110.496
C1	C2	H8	111.500	C2	C1	F3	110.792
C2	C1	H6	109.185	C2	C1	H7	109.185
F3	C1	H6	108.974	F3	C1	H7	108.974
F4	C2	F5	107.952	F4	C2	H8	108.139
F5	C2	H8	108.139	H6	C1	H7	109.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.186
2	C	0.218
3	F	-0.221
4	F	-0.201
5	F	-0.201
6	H	0.207
7	H	0.207
8	H	0.177

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

	x	y	z	Total
	2.918	0.078	0.000	2.919
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.213	-0.259	0.000
y	-0.259	-28.853	0.000
z	0.000	0.000	-28.380

Traceless
	x	y	z
x	3.404	-0.259	0.000
y	-0.259	-2.057	0.000
z	0.000	0.000	-1.347

Polar
3z²-r²	-2.694
x²-y²	3.640
xy	-0.259
xz	0.000
yz	0.000

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

	x	y	z
x	3.708	-0.001	0.000
y	-0.001	3.733	0.000
z	0.000	0.000	3.696

<r²> (average value of r²) Å²

<r²>	104.663
(<r²>)^1/2	10.231

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

using model chemistry: PBEPBE/6-311G*

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: PBEPBE/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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