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 B3LYP/6-31G**

	hartrees
Energy at 0K	-377.524980
Energy at 298.15K
HF Energy	-377.524980
Nuclear repulsion energy	190.265775

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 B3LYP/6-31G**

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	3120	2998	36.93	38.39	0.70	0.83
2	A	3083	2962	33.72	92.63	0.34	0.51
3	A	3060	2940	19.61	102.44	0.09	0.16
4	A	1516	1457	2.48	9.55	0.73	0.84
5	A	1469	1412	12.70	3.40	0.70	0.82
6	A	1429	1373	27.64	5.40	0.74	0.85
7	A	1356	1303	25.46	3.42	0.75	0.86
8	A	1270	1220	10.16	9.49	0.73	0.84
9	A	1170	1124	88.31	4.35	0.63	0.78
10	A	1144	1099	11.83	3.14	0.62	0.76
11	A	1131	1087	214.03	0.94	0.43	0.60
12	A	1108	1064	24.23	6.01	0.51	0.68
13	A	917	881	29.92	5.38	0.35	0.52
14	A	572	550	3.79	1.80	0.41	0.58
15	A	477	459	17.30	0.77	0.73	0.84
16	A	423	406	5.15	1.56	0.53	0.69
17	A	239	229	7.42	0.05	0.55	0.71
18	A	120	116	6.63	0.01	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 11802.4 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 11339.7 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 B3LYP/6-31G**

A	B	C
0.30083	0.12101	0.09311

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	-0.601	-0.276
C2	0.471	0.022	0.331
F3	-1.882	0.104	0.146
F4	1.543	-0.755	-0.011
F5	0.664	1.269	-0.182
H6	-0.695	-0.557	-1.368
H7	-0.852	-1.644	0.046
H8	0.418	0.101	1.423

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5155	1.3826	2.3338	2.3585	1.0954	1.0952	2.1886
C2	1.5155		2.3614	1.3679	1.3621	2.1403	2.1466	1.0960
F3	1.3826	2.3614		3.5350	2.8190	2.0345	2.0318	2.6303
F4	2.3338	1.3679	3.5350		2.2136	2.6252	2.5557	2.0136
F5	2.3585	1.3621	2.8190	2.2136		2.5666	3.2922	2.0004
H6	1.0954	2.1403	2.0345	2.6252	2.5666		1.7908	3.0756
H7	1.0952	2.1466	2.0318	2.5557	3.2922	1.7908		2.5598
H8	2.1886	1.0960	2.6303	2.0136	2.0004	3.0756	2.5598

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	107.966	C1	C2	F5	109.975
C1	C2	H8	112.885	C2	C1	F3	109.053
C2	C1	H6	109.061	C2	C1	H7	109.570
F3	C1	H6	109.836	F3	C1	H7	109.626
F4	C2	F5	108.351	F4	C2	H8	109.114
F5	C2	H8	108.454	H6	C1	H7	109.678

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.083
2	C	0.464
3	F	-0.306
4	F	-0.289
5	F	-0.280
6	H	0.121
7	H	0.110
8	H	0.097

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

	x	y	z	Total
	-0.185	-1.327	0.338	1.382
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.216	1.368	1.192
y	1.368	-27.113	0.477
z	1.192	0.477	-24.496

Traceless
	x	y	z
x	-5.412	1.368	1.192
y	1.368	0.743	0.477
z	1.192	0.477	4.669

Polar
3z²-r²	9.337
x²-y²	-4.103
xy	1.368
xz	1.192
yz	0.477

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

	x	y	z
x	3.529	-0.012	0.014
y	-0.012	3.553	0.034
z	0.014	0.034	3.478

<r²> (average value of r²) Å²

<r²>	111.221
(<r²>)^1/2	10.546

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-377.522573
Energy at 298.15K
HF Energy	-377.522573
Nuclear repulsion energy	193.085414

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 B3LYP/6-31G**

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'	3058	2938	69.62	121.48	0.03	0.06
2	A'	3043	2924	9.54	54.11	0.63	0.77
3	A'	1513	1454	4.57	8.50	0.73	0.84
4	A'	1450	1393	15.70	2.71	0.63	0.77
5	A'	1429	1373	36.21	5.22	0.69	0.81
6	A'	1189	1143	116.74	4.92	0.40	0.57
7	A'	1115	1071	17.64	3.08	0.74	0.85
8	A'	882	847	32.24	7.07	0.20	0.33
9	A'	763	733	46.06	2.93	0.52	0.69
10	A'	507	487	11.06	1.54	0.75	0.86
11	A'	229	220	1.69	0.11	0.40	0.58
12	A"	3101	2980	29.43	56.04	0.75	0.86
13	A"	1421	1366	34.88	2.12	0.75	0.86
14	A"	1287	1237	13.53	16.49	0.75	0.86
15	A"	1159	1113	92.19	0.95	0.75	0.86
16	A"	972	934	61.45	4.08	0.75	0.86
17	A"	370	356	0.15	0.16	0.75	0.86
18	A"	109	105	1.80	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11798.1 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 11335.6 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 B3LYP/6-31G**

A	B	C
0.24471	0.13984	0.11428

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.743	-0.832	0.000
C2	0.357	0.633	0.000
F3	-0.390	-1.618	0.000
F4	-0.390	0.920	1.104
F5	-0.390	0.920	-1.104
H6	1.339	-1.048	-0.894
H7	1.339	-1.048	0.894
H8	1.245	1.280	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5144	1.3787	2.3603	2.3603	1.0964	1.0964	2.1702
C2	1.5144		2.3714	1.3637	1.3637	2.1422	2.1422	1.0986
F3	1.3787	2.3714		2.7678	2.7678	2.0282	2.0282	3.3269
F4	2.3603	1.3637	2.7678		2.2081	3.2950	2.6283	2.0055
F5	2.3603	1.3637	2.7678	2.2081		2.6283	3.2950	2.0055
H6	1.0964	2.1422	2.0282	3.2950	2.6283		1.7885	2.4952
H7	1.0964	2.1422	2.0282	2.6283	3.2950	1.7885		2.4952
H8	2.1702	1.0986	3.3269	2.0055	2.0055	2.4952	2.4952

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	110.078	C1	C2	F5	110.078
C1	C2	H8	111.310	C2	C1	F3	110.017
C2	C1	H6	109.228	C2	C1	H7	109.228
F3	C1	H6	109.530	F3	C1	H7	109.530
F4	C2	F5	108.110	F4	C2	H8	108.593
F5	C2	H8	108.593	H6	C1	H7	109.293

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.096
2	C	0.474
3	F	-0.299
4	F	-0.283
5	F	-0.283
6	H	0.108
7	H	0.108
8	H	0.080

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

	x	y	z	Total
	2.830	0.086	0.000	2.832
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.743	-0.309	0.000
y	-0.309	-28.139	0.000
z	0.000	0.000	-27.826

Traceless
	x	y	z
x	3.240	-0.309	0.000
y	-0.309	-1.854	0.000
z	0.000	0.000	-1.385

Polar
3z²-r²	-2.771
x²-y²	3.396
xy	-0.309
xz	0.000
yz	0.000

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

	x	y	z
x	3.543	0.018	0.000
y	0.018	3.543	0.000
z	0.000	0.000	3.539

<r²> (average value of r²) Å²

<r²>	102.845
(<r²>)^1/2	10.141

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

using model chemistry: B3LYP/6-31G**

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: B3LYP/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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