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/CEP-121G

	hartrees
Energy at 0K	-85.599560
Energy at 298.15K
HF Energy	-85.599560
Nuclear repulsion energy	105.426448

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/CEP-121G

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	3153	3073	20.26	32.19	0.66	0.80
2	A	3125	3045	15.00	99.33	0.31	0.47
3	A	3066	2988	13.65	110.37	0.07	0.14
4	A	1497	1459	8.24	8.07	0.75	0.86
5	A	1432	1396	6.20	3.80	0.75	0.86
6	A	1375	1340	18.42	6.71	0.75	0.86
7	A	1316	1282	11.33	3.05	0.73	0.84
8	A	1228	1197	8.24	10.07	0.73	0.85
9	A	1125	1097	17.89	4.74	0.71	0.83
10	A	1094	1066	55.82	4.91	0.52	0.69
11	A	1010	984	209.47	0.81	0.27	0.42
12	A	993	968	14.94	11.97	0.39	0.56
13	A	878	855	59.55	7.57	0.35	0.52
14	A	527	513	6.00	3.63	0.33	0.50
15	A	440	429	27.55	1.11	0.73	0.84
16	A	390	380	7.17	2.52	0.59	0.74
17	A	238	232	14.15	0.15	0.59	0.74
18	A	99	97	14.34	0.10	0.60	0.75

Unscaled Zero Point Vibrational Energy (zpe) 11492.6 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 11199.5 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 B3LYP/CEP-121G

A	B	C
0.27945	0.11309	0.08741

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.782	-0.568	-0.353
C2	0.450	0.017	0.338
F3	-1.951	0.093	0.190
F4	1.567	-0.820	0.019
F5	0.743	1.308	-0.184
H6	-0.749	-0.378	-1.430
H7	-0.869	-1.636	-0.135
H8	0.379	0.100	1.426

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5292	1.4489	2.3920	2.4232	1.0935	1.0939	2.2271
C2	1.5292		2.4073	1.4318	1.4227	2.1726	2.1671	1.0931
F3	1.4489	2.4073		3.6391	2.9790	2.0713	2.0655	2.6378
F4	2.3920	1.4318	3.6391		2.2911	2.7681	2.5738	2.0583
F5	2.4232	1.4227	2.9790	2.2911		2.5732	3.3565	2.0446
H6	1.0935	2.1726	2.0713	2.7681	2.5732		1.8096	3.1074
H7	1.0939	2.1671	2.0655	2.5738	3.3565	1.8096		2.6471
H8	2.2271	1.0931	2.6378	2.0583	2.0446	3.1074	2.6471

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	107.721	C1	C2	F5	110.296
C1	C2	H8	115.254	C2	C1	F3	107.838
C2	C1	H6	110.770	C2	C1	H7	110.305
F3	C1	H6	108.309	F3	C1	H7	107.830
F4	C2	F5	106.760	F4	C2	H8	108.470
F5	C2	H8	108.006	H6	C1	H7	111.644

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.064
2	C	0.208
3	F	-0.255
4	F	-0.214
5	F	-0.198
6	H	0.182
7	H	0.174
8	H	0.167

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

	x	y	z	Total
	-0.493	-1.834	0.307	1.924
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.215	2.081	2.200
y	2.081	-28.950	0.817
z	2.200	0.817	-24.480

Traceless
	x	y	z
x	-8.500	2.081	2.200
y	2.081	0.897	0.817
z	2.200	0.817	7.602

Polar
3z²-r²	15.205
x²-y²	-6.264
xy	2.081
xz	2.200
yz	0.817

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

	x	y	z
x	3.756	-0.170	-0.117
y	-0.170	3.720	0.023
z	-0.117	0.023	3.364

<r²> (average value of r²) Å²

<r²>	97.289
(<r²>)^1/2	9.864

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-85.595791
Energy at 298.15K
HF Energy	-85.595791
Nuclear repulsion energy	107.107657

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/CEP-121G

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'	3086	3008	42.16	108.49	0.12	0.22
2	A'	3048	2970	11.27	94.54	0.15	0.26
3	A'	1495	1456	9.21	7.89	0.75	0.86
4	A'	1420	1384	4.37	2.09	0.67	0.80
5	A'	1379	1344	24.74	6.81	0.74	0.85
6	A'	1130	1101	82.95	6.74	0.36	0.53
7	A'	1020	994	16.67	4.46	0.74	0.85
8	A'	844	823	43.79	10.39	0.07	0.13
9	A'	704	686	58.63	4.64	0.59	0.74
10	A'	453	442	16.24	2.62	0.74	0.85
11	A'	224	218	2.65	0.36	0.56	0.72
12	A"	3127	3047	17.27	54.43	0.75	0.86
13	A"	1365	1330	18.75	2.16	0.75	0.86
14	A"	1242	1210	11.05	19.63	0.75	0.86
15	A"	1091	1063	68.03	0.74	0.75	0.86
16	A"	908	885	100.99	6.33	0.75	0.86
17	A"	347	339	0.26	0.49	0.75	0.86
18	A"	105	102	3.41	0.18	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11493.6 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 11200.5 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 B3LYP/CEP-121G

A	B	C
0.22804	0.13222	0.10766

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.775	-0.839	0.000
C2	0.383	0.638	0.000
F3	-0.403	-1.668	0.000
F4	-0.403	0.948	1.145
F5	-0.403	0.948	-1.145
H6	1.349	-1.071	-0.904
H7	1.349	-1.071	0.904
H8	1.249	1.310	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5279	1.4401	2.4276	2.4276	1.0954	1.0954	2.2012
C2	1.5279		2.4360	1.4238	1.4238	2.1606	2.1606	1.0965
F3	1.4401	2.4360		2.8553	2.8553	2.0599	2.0599	3.4058
F4	2.4276	1.4238	2.8553		2.2909	3.3681	2.6840	2.0434
F5	2.4276	1.4238	2.8553	2.2909		2.6840	3.3681	2.0434
H6	1.0954	2.1606	2.0599	3.3681	2.6840		1.8072	2.5486
H7	1.0954	2.1606	2.0599	2.6840	3.3681	1.8072		2.5486
H8	2.2012	1.0965	3.4058	2.0434	2.0434	2.5486	2.5486

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	110.608	C1	C2	F5	110.608
C1	C2	H8	112.981	C2	C1	F3	110.282
C2	C1	H6	109.795	C2	C1	H7	109.795
F3	C1	H6	107.892	F3	C1	H7	107.892
F4	C2	F5	107.133	F4	C2	H8	107.636
F5	C2	H8	107.636	H6	C1	H7	111.147

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.058
2	C	0.215
3	F	-0.240
4	F	-0.199
5	F	-0.199
6	H	0.169
7	H	0.169
8	H	0.144

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

	x	y	z	Total
	4.317	0.105	0.000	4.318
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.153	-0.438	0.000
y	-0.438	-29.973	0.000
z	0.000	0.000	-29.847

Traceless
	x	y	z
x	4.757	-0.438	0.000
y	-0.438	-2.473	0.000
z	0.000	0.000	-2.284

Polar
3z²-r²	-4.568
x²-y²	4.820
xy	-0.438
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	0.053	0.000
y	0.053	3.538	0.000
z	0.000	0.000	3.714

<r²> (average value of r²) Å²

<r²>	89.797
(<r²>)^1/2	9.476

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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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