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 HF/Def2TZVPP

	hartrees
Energy at 0K	-375.958483
Energy at 298.15K
HF Energy	-375.958483
Nuclear repulsion energy	193.359673

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 HF/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	3282	2975	44.64	24.39	0.36	0.53
2	A	3260	2955	16.48	96.48	0.38	0.55
3	A	3221	2919	21.91	112.53	0.07	0.13
4	A	1630	1478	7.53	3.81	0.75	0.85
5	A	1608	1457	13.13	1.98	0.32	0.48
6	A	1539	1395	27.48	2.30	0.74	0.85
7	A	1476	1338	24.63	1.44	0.75	0.86
8	A	1382	1252	21.39	4.64	0.70	0.83
9	A	1279	1159	116.22	3.60	0.68	0.81
10	A	1244	1128	147.85	3.27	0.75	0.86
11	A	1229	1114	118.29	1.49	0.27	0.42
12	A	1199	1087	84.03	4.56	0.43	0.60
13	A	990	897	36.44	4.49	0.27	0.42
14	A	636	576	5.44	1.50	0.31	0.47
15	A	519	470	23.66	0.48	0.73	0.85
16	A	465	421	6.04	1.29	0.43	0.60
17	A	267	242	9.35	0.05	0.56	0.72
18	A	129	117	9.74	0.02	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 12676.7 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 11490.2 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 HF/Def2TZVPP

A	B	C
0.31369	0.12372	0.09581

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.781	-0.578	-0.280
C2	0.467	0.019	0.322
F3	-1.858	0.122	0.151
F4	1.505	-0.756	-0.006
F5	0.693	1.231	-0.182
H6	-0.728	-0.524	-1.358
H7	-0.879	-1.606	0.037
H8	0.415	0.101	1.397

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5088	1.3554	2.3091	2.3360	1.0808	1.0805	2.1688
C2	1.5088		2.3334	1.3362	1.3321	2.1326	2.1296	1.0797
F3	1.3554	2.3334		3.4793	2.8015	1.9933	1.9899	2.5915
F4	2.3091	1.3362	3.4793		2.1536	2.6211	2.5318	1.9732
F5	2.3360	1.3321	2.8015	2.1536		2.5473	3.2515	1.9617
H6	1.0808	2.1326	1.9933	2.6211	2.5473		1.7722	3.0481
H7	1.0805	2.1296	1.9899	2.5318	3.2515	1.7722		2.5373
H8	2.1688	1.0797	2.5915	1.9732	1.9617	3.0481	2.5373

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	108.360	C1	C2	F5	110.473
C1	C2	H8	112.781	C2	C1	F3	109.000
C2	C1	H6	109.779	C2	C1	H7	109.552
F3	C1	H6	109.296	F3	C1	H7	109.029
F4	C2	F5	107.630	F4	C2	H8	109.062
F5	C2	H8	108.400	H6	C1	H7	110.162

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.217
2	C	0.481
3	F	-0.290
4	F	-0.273
5	F	-0.265
6	H	0.056
7	H	0.047
8	H	0.027

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

	x	y	z	Total
	-0.318	-1.571	0.416	1.656
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.592	1.836	1.651
y	1.836	-27.879	0.554
z	1.651	0.554	-24.488

Traceless
	x	y	z
x	-6.408	1.836	1.651
y	1.836	0.661	0.554
z	1.651	0.554	5.748

Polar
3z²-r²	11.495
x²-y²	-4.713
xy	1.836
xz	1.651
yz	0.554

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

	x	y	z
x	3.737	-0.038	-0.011
y	-0.038	3.683	0.037
z	-0.011	0.037	3.537

<r²> (average value of r²) Å²

<r²>	109.096
(<r²>)^1/2	10.445

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-375.956241
Energy at 298.15K
HF Energy	-375.956241
Nuclear repulsion energy	196.060896

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 HF/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'	3239	2936	63.28	107.48	0.08	0.15
2	A'	3209	2909	10.45	78.41	0.19	0.32
3	A'	1625	1473	10.05	3.01	0.74	0.85
4	A'	1582	1434	24.37	2.61	0.27	0.42
5	A'	1551	1406	27.75	1.52	0.69	0.81
6	A'	1305	1183	156.39	3.55	0.41	0.59
7	A'	1216	1103	33.34	3.51	0.75	0.86
8	A'	942	854	43.53	6.74	0.14	0.24
9	A'	827	750	63.10	2.31	0.46	0.63
10	A'	570	516	16.23	0.96	0.75	0.86
11	A'	257	233	2.24	0.16	0.46	0.63
12	A"	3262	2957	26.27	46.55	0.75	0.86
13	A"	1532	1389	34.93	1.01	0.75	0.86
14	A"	1402	1270	28.29	7.85	0.75	0.86
15	A"	1267	1149	130.01	1.51	0.75	0.86
16	A"	1057	958	66.18	2.35	0.75	0.86
17	A"	399	361	0.24	0.15	0.75	0.86
18	A"	127	116	2.56	0.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12684.8 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 11497.5 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 HF/Def2TZVPP

A	B	C
0.25734	0.14157	0.11662

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.726	-0.835	0.000
C2	0.348	0.625	0.000
F3	-0.381	-1.609	0.000
F4	-0.381	0.922	1.075
F5	-0.381	0.922	-1.075
H6	1.308	-1.052	-0.885
H7	1.308	-1.052	0.885
H8	1.230	1.252	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5075	1.3509	2.3379	2.3379	1.0816	1.0816	2.1465
C2	1.5075		2.3504	1.3327	1.3327	2.1252	2.1252	1.0819
F3	1.3509	2.3504		2.7501	2.7501	1.9865	1.9865	3.2837
F4	2.3379	1.3327	2.7501		2.1501	3.2545	2.6047	1.9651
F5	2.3379	1.3327	2.7501	2.1501		2.6047	3.2545	1.9651
H6	1.0816	2.1252	1.9865	3.2545	2.6047		1.7706	2.4692
H7	1.0816	2.1252	1.9865	2.6047	3.2545	1.7706		2.4692
H8	2.1465	1.0819	3.2837	1.9651	1.9651	2.4692	2.4692

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	110.649	C1	C2	F5	110.649
C1	C2	H8	110.911	C2	C1	F3	110.509
C2	C1	H6	109.224	C2	C1	H7	109.224
F3	C1	H6	109.000	F3	C1	H7	109.000
F4	C2	F5	107.540	F4	C2	H8	108.493
F5	C2	H8	108.493	H6	C1	H7	109.871

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.218
2	C	0.497
3	F	-0.281
4	F	-0.265
5	F	-0.265
6	H	0.043
7	H	0.043
8	H	0.011

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

	x	y	z	Total
	3.382	0.090	0.000	3.383
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.095	-0.368	0.000
y	-0.368	-28.772	0.000
z	0.000	0.000	-28.547

Traceless
	x	y	z
x	3.565	-0.368	0.000
y	-0.368	-1.951	0.000
z	0.000	0.000	-1.613

Polar
3z²-r²	-3.227
x²-y²	3.677
xy	-0.368
xz	0.000
yz	0.000

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

	x	y	z
x	3.675	-0.003	0.000
y	-0.003	3.668	0.000
z	0.000	0.000	3.641

<r²> (average value of r²) Å²

<r²>	101.183
(<r²>)^1/2	10.059

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

using model chemistry: HF/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: HF/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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