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/daug-cc-pVDZ

	hartrees
Energy at 0K	-377.397199
Energy at 298.15K
HF Energy	-377.397199
Nuclear repulsion energy	188.110420

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/daug-cc-pVDZ

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	3081	3081	22.74	37.02	0.72	0.83
2	A	3039	3039	25.22	101.99	0.26	0.42
3	A	3010	3010	20.36	138.44	0.05	0.10
4	A	1435	1435	5.00	4.19	0.72	0.84
5	A	1390	1390	10.33	1.59	0.65	0.79
6	A	1334	1334	12.94	2.54	0.74	0.85
7	A	1285	1285	8.31	1.54	0.75	0.86
8	A	1221	1221	8.94	3.77	0.68	0.81
9	A	1098	1098	67.84	3.93	0.68	0.81
10	A	1089	1089	20.50	2.17	0.07	0.14
11	A	1027	1027	274.80	0.26	0.44	0.61
12	A	1012	1012	28.83	7.45	0.39	0.56
13	A	864	864	48.41	4.96	0.25	0.40
14	A	547	547	2.85	2.41	0.21	0.35
15	A	459	459	17.99	0.63	0.73	0.84
16	A	406	406	4.08	1.56	0.41	0.58
17	A	239	239	7.52	0.09	0.50	0.67
18	A	112	112	7.70	0.05	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 11323.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11323.3 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/daug-cc-pVDZ

A	B	C
0.29390	0.11785	0.09086

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

Geometric Data calculated at B97D3/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.781	-0.589	-0.297
C2	0.467	0.020	0.330
F3	-1.909	0.109	0.159
F4	1.548	-0.781	-0.003
F5	0.703	1.279	-0.183
H6	-0.733	-0.508	-1.394
H7	-0.874	-1.642	0.015
H8	0.419	0.106	1.428

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5239	1.4020	2.3556	2.3882	1.1014	1.1018	2.2135
C2	1.5239		2.3832	1.3866	1.3791	2.1665	2.1586	1.1025
F3	1.4020	2.3832		3.5731	2.8816	2.0431	2.0388	2.6512
F4	2.3556	1.3866	3.5731		2.2340	2.6860	2.5701	2.0275
F5	2.3882	1.3791	2.8816	2.2340		2.5930	3.3247	2.0128
H6	1.1014	2.1665	2.0431	2.6860	2.5930		1.8137	3.1099
H7	1.1018	2.1586	2.0388	2.5701	3.3247	1.8137		2.5930
H8	2.2135	1.1025	2.6512	2.0275	2.0128	3.1099	2.5930

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	107.968	C1	C2	F5	110.604
C1	C2	H8	113.904	C2	C1	F3	109.011
C2	C1	H6	110.184	C2	C1	H7	109.542
F3	C1	H6	108.805	F3	C1	H7	108.439
F4	C2	F5	107.747	F4	C2	H8	108.549
F5	C2	H8	107.887	H6	C1	H7	110.815

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.386
2	C	1.656
3	F	-0.532
4	F	-0.579
5	F	-0.737
6	H	-0.280
7	H	-0.374
8	H	-0.539

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

	x	y	z	Total
	-0.299	-1.450	0.335	1.518
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.837	1.655	1.547
y	1.655	-28.243	0.525
z	1.547	0.525	-25.105

Traceless
	x	y	z
x	-6.163	1.655	1.547
y	1.655	0.728	0.525
z	1.547	0.525	5.435

Polar
3z²-r²	10.871
x²-y²	-4.594
xy	1.655
xz	1.547
yz	0.525

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

	x	y	z
x	5.034	-0.050	-0.005
y	-0.050	4.826	0.067
z	-0.005	0.067	4.514

<r²> (average value of r²) Å²

<r²>	114.246
(<r²>)^1/2	10.689

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B97D3/daug-cc-pVDZ

	hartrees
Energy at 0K	-377.395191
Energy at 298.15K
HF Energy	-377.395191
Nuclear repulsion energy	190.647389

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/daug-cc-pVDZ

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'	3004	3004	67.61	175.73	0.03	0.06
2	A'	2991	2991	1.79	59.02	0.45	0.62
3	A'	1429	1429	6.23	4.12	0.71	0.83
4	A'	1372	1372	12.16	2.20	0.41	0.58
5	A'	1351	1351	19.90	2.10	0.61	0.76
6	A'	1127	1127	117.04	4.17	0.12	0.21
7	A'	1041	1041	34.09	3.54	0.75	0.85
8	A'	832	832	32.79	8.38	0.11	0.19
9	A'	727	727	50.03	2.82	0.41	0.58
10	A'	489	489	9.42	1.16	0.73	0.84
11	A'	227	227	1.40	0.27	0.33	0.49
12	A"	3057	3057	19.27	55.24	0.75	0.86
13	A"	1322	1322	15.77	1.18	0.75	0.86
14	A"	1236	1236	13.52	6.94	0.75	0.86
15	A"	1067	1067	106.90	1.27	0.75	0.86
16	A"	898	898	97.15	2.63	0.75	0.86
17	A"	359	359	0.52	0.29	0.75	0.86
18	A"	113	113	1.81	0.09	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11320.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11320.9 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/daug-cc-pVDZ

A	B	C
0.24155	0.13454	0.11010

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

Geometric Data calculated at B97D3/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.741	-0.844	0.000
C2	0.360	0.631	0.000
F3	-0.390	-1.659	0.000
F4	-0.390	0.948	1.114
F5	-0.390	0.948	-1.114
H6	1.333	-1.063	-0.905
H7	1.333	-1.063	0.905
H8	1.260	1.275	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5228	1.3943	2.3936	2.3936	1.1032	1.1032	2.1808
C2	1.5228		2.4093	1.3801	1.3801	2.1525	2.1525	1.1059
F3	1.3943	2.4093		2.8342	2.8342	2.0358	2.0358	3.3654
F4	2.3936	1.3801	2.8342		2.2279	3.3297	2.6564	2.0174
F5	2.3936	1.3801	2.8342	2.2279		2.6564	3.3297	2.0174
H6	1.1032	2.1525	2.0358	3.3297	2.6564		1.8091	2.5074
H7	1.1032	2.1525	2.0358	2.6564	3.3297	1.8091		2.5074
H8	2.1808	1.1059	3.3654	2.0174	2.0174	2.5074	2.5074

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	110.988	C1	C2	F5	110.988
C1	C2	H8	111.128	C2	C1	F3	111.290
C2	C1	H6	109.059	C2	C1	H7	109.059
F3	C1	H6	108.637	F3	C1	H7	108.637
F4	C2	F5	107.632	F4	C2	H8	107.978
F5	C2	H8	107.978	H6	C1	H7	110.153

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.353
2	C	1.651
3	F	-0.517
4	F	-0.614
5	F	-0.614
6	H	-0.338
7	H	-0.338
8	H	-0.584

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

	x	y	z	Total
	3.137	0.034	0.000	3.137
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.559	-0.364	0.000
y	-0.364	-29.313	0.000
z	0.000	0.000	-28.923

Traceless
	x	y	z
x	3.559	-0.364	0.000
y	-0.364	-2.072	0.000
z	0.000	0.000	-1.487

Polar
3z²-r²	-2.974
x²-y²	3.754
xy	-0.364
xz	0.000
yz	0.000

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

	x	y	z
x	4.774	-0.035	0.000
y	-0.035	4.907	0.000
z	0.000	0.000	4.726

<r²> (average value of r²) Å²

<r²>	106.209
(<r²>)^1/2	10.306

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

using model chemistry: B97D3/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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