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 B97D3/6-311G*

	hartrees
Energy at 0K	-377.443171
Energy at 298.15K
HF Energy	-377.443171
Nuclear repulsion energy	189.047635

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 B97D3/6-311G*

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	3064	3064	49.54	36.91	0.68	0.81
2	A	3032	3032	34.98	114.73	0.35	0.52
3	A	3001	3001	27.04	114.25	0.08	0.15
4	A	1480	1480	2.59	8.00	0.73	0.85
5	A	1430	1430	11.19	3.91	0.54	0.70
6	A	1390	1390	22.19	5.98	0.74	0.85
7	A	1326	1326	19.69	3.30	0.75	0.86
8	A	1250	1250	7.39	8.71	0.74	0.85
9	A	1119	1119	45.07	2.04	0.40	0.57
10	A	1107	1107	53.44	3.79	0.74	0.85
11	A	1055	1055	277.47	0.04	0.47	0.64
12	A	1040	1040	13.63	5.80	0.57	0.73
13	A	880	880	46.50	4.72	0.37	0.55
14	A	559	559	3.53	2.23	0.43	0.61
15	A	467	467	18.67	0.95	0.73	0.85
16	A	414	414	4.18	1.93	0.56	0.71
17	A	240	240	7.98	0.09	0.59	0.74
18	A	119	119	7.70	0.03	0.67	0.80

Unscaled Zero Point Vibrational Energy (zpe) 11486.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11486.4 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 B97D3/6-311G*

A	B	C
0.29693	0.11901	0.09166

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

Geometric Data calculated at B97D3/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.779	-0.590	-0.287
C2	0.471	0.022	0.328
F3	-1.900	0.107	0.153
F4	1.544	-0.774	-0.007
F5	0.691	1.275	-0.182
H6	-0.718	-0.525	-1.380
H7	-0.868	-1.638	0.028
H8	0.424	0.105	1.422

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5216	1.3911	2.3473	2.3768	1.0974	1.0976	2.2024
C2	1.5216		2.3784	1.3775	1.3704	2.1525	2.1537	1.0978
F3	1.3911	2.3784		3.5583	2.8608	2.0364	2.0311	2.6478
F4	2.3473	1.3775	3.5583		2.2261	2.6584	2.5627	2.0170
F5	2.3768	1.3704	2.8608	2.2261		2.5811	3.3103	2.0028
H6	1.0974	2.1525	2.0364	2.6584	2.5811		1.8011	3.0913
H7	1.0976	2.1537	2.0311	2.5627	3.3103	1.8011		2.5791
H8	2.2024	1.0978	2.6478	2.0170	2.0028	3.0913	2.5791

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	108.021	C1	C2	F5	110.434
C1	C2	H8	113.466	C2	C1	F3	109.406
C2	C1	H6	109.484	C2	C1	H7	109.564
F3	C1	H6	109.265	F3	C1	H7	108.827
F4	C2	F5	108.209	F4	C2	H8	108.615
F5	C2	H8	107.964	H6	C1	H7	110.278

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.152
2	C	0.267
3	F	-0.250
4	F	-0.230
5	F	-0.219
6	H	0.204
7	H	0.199
8	H	0.181

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

	x	y	z	Total
	-0.221	-1.389	0.350	1.449
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.100	1.486	1.302
y	1.486	-27.632	0.463
z	1.302	0.463	-24.679

Traceless
	x	y	z
x	-5.944	1.486	1.302
y	1.486	0.757	0.463
z	1.302	0.463	5.187

Polar
3z²-r²	10.374
x²-y²	-4.468
xy	1.486
xz	1.302
yz	0.463

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

	x	y	z
x	3.700	-0.021	0.032
y	-0.021	3.691	0.067
z	0.032	0.067	3.557

<r²> (average value of r²) Å²

<r²>	112.981
(<r²>)^1/2	10.629

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B97D3/6-311G*

	hartrees
Energy at 0K	-377.440516
Energy at 298.15K
HF Energy	-377.440516
Nuclear repulsion energy	191.622845

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 B97D3/6-311G*

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'	2998	2998	87.79	141.02	0.04	0.07
2	A'	2982	2982	9.58	62.09	0.57	0.72
3	A'	1478	1478	5.26	7.26	0.74	0.85
4	A'	1412	1412	10.89	2.78	0.48	0.65
5	A'	1386	1386	36.16	5.35	0.60	0.75
6	A'	1137	1137	130.40	3.32	0.38	0.55
7	A'	1060	1060	26.98	3.07	0.73	0.85
8	A'	841	841	36.70	6.00	0.20	0.33
9	A'	741	741	51.29	3.28	0.55	0.71
10	A'	501	501	10.22	1.87	0.75	0.86
11	A'	230	230	1.86	0.19	0.44	0.61
12	A"	3042	3042	36.73	61.53	0.75	0.86
13	A"	1378	1378	25.80	2.29	0.75	0.86
14	A"	1263	1263	9.96	15.17	0.75	0.86
15	A"	1098	1098	93.34	1.00	0.75	0.86
16	A"	923	923	101.91	3.38	0.75	0.86
17	A"	365	365	0.18	0.36	0.75	0.86
18	A"	112	112	1.89	0.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11472.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11472.7 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 B97D3/6-311G*

A	B	C
0.24342	0.13625	0.11135

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

Geometric Data calculated at B97D3/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	-0.840	0.000
C2	0.357	0.632	0.000
F3	-0.388	-1.647	0.000
F4	-0.388	0.939	1.110
F5	-0.388	0.939	-1.110
H6	1.331	-1.058	-0.899
H7	1.331	-1.058	0.899
H8	1.250	1.276	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5207	1.3857	2.3807	2.3807	1.0990	1.0990	2.1772
C2	1.5207		2.3979	1.3720	1.3720	2.1480	2.1480	1.1013
F3	1.3857	2.3979		2.8147	2.8147	2.0279	2.0279	3.3511
F4	2.3807	1.3720	2.8147		2.2203	3.3141	2.6438	2.0077
F5	2.3807	1.3720	2.8147	2.2203		2.6438	3.3141	2.0077
H6	1.0990	2.1480	2.0279	3.3141	2.6438		1.7986	2.5025
H7	1.0990	2.1480	2.0279	2.6438	3.3141	1.7986		2.5025
H8	2.1772	1.1013	3.3511	2.0077	2.0077	2.5025	2.5025

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	110.673	C1	C2	F5	110.673
C1	C2	H8	111.266	C2	C1	F3	111.103
C2	C1	H6	109.097	C2	C1	H7	109.097
F3	C1	H6	108.851	F3	C1	H7	108.851
F4	C2	F5	108.031	F4	C2	H8	108.039
F5	C2	H8	108.039	H6	C1	H7	109.829

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.141
2	C	0.272
3	F	-0.242
4	F	-0.222
5	F	-0.222
6	H	0.195
7	H	0.195
8	H	0.165

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

	x	y	z	Total
	3.007	0.083	0.000	3.008
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.019	-0.273	0.000
y	-0.273	-28.803	0.000
z	0.000	0.000	-28.282

Traceless
	x	y	z
x	3.524	-0.273	0.000
y	-0.273	-2.153	0.000
z	0.000	0.000	-1.372

Polar
3z²-r²	-2.743
x²-y²	3.785
xy	-0.273
xz	0.000
yz	0.000

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

	x	y	z
x	3.653	0.001	0.000
y	0.001	3.677	0.000
z	0.000	0.000	3.647

<r²> (average value of r²) Å²

<r²>	104.906
(<r²>)^1/2	10.242

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

using model chemistry: B97D3/6-311G*

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: B97D3/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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