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 M06-2X/6-311G*

	hartrees
Energy at 0K	-377.504952
Energy at 298.15K
HF Energy	-377.504952
Nuclear repulsion energy	191.535300

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 M06-2X/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	3170	3170	30.69	29.75	0.57	0.73
2	A	3144	3144	22.79	93.15	0.37	0.54
3	A	3105	3105	15.30	101.74	0.09	0.16
4	A	1522	1522	3.90	6.83	0.75	0.86
5	A	1495	1495	18.94	2.39	0.41	0.58
6	A	1442	1442	28.94	4.72	0.74	0.85
7	A	1367	1367	24.13	2.64	0.74	0.85
8	A	1290	1290	14.97	7.84	0.73	0.84
9	A	1198	1198	108.93	4.65	0.72	0.84
10	A	1166	1166	148.54	2.48	0.74	0.85
11	A	1158	1158	112.17	1.11	0.45	0.62
12	A	1136	1136	21.40	4.92	0.44	0.61
13	A	932	932	33.86	4.58	0.35	0.52
14	A	589	589	5.13	1.81	0.45	0.62
15	A	484	484	20.58	0.74	0.73	0.84
16	A	436	436	6.29	1.61	0.54	0.70
17	A	248	248	9.31	0.06	0.55	0.71
18	A	123	123	8.86	0.02	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 12002.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12002.3 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 M06-2X/6-311G*

A	B	C
0.30557	0.12252	0.09448

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.768	-0.595	-0.281
C2	0.466	0.020	0.329
F3	-1.868	0.107	0.150
F4	1.532	-0.750	-0.009
F5	0.665	1.256	-0.182
H6	-0.701	-0.530	-1.369
H7	-0.860	-1.636	0.034
H8	0.416	0.103	1.416

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5081	1.3739	2.3214	2.3431	1.0919	1.0914	2.1848
C2	1.5081		2.3422	1.3577	1.3524	2.1327	2.1419	1.0916
F3	1.3739	2.3422		3.5095	2.8009	2.0186	2.0167	2.6117
F4	2.3214	1.3577	3.5095		2.1924	2.6240	2.5509	2.0008
F5	2.3431	1.3524	2.8009	2.1924		2.5422	3.2765	1.9869
H6	1.0919	2.1327	2.0186	2.6240	2.5422		1.7937	3.0674
H7	1.0914	2.1419	2.0167	2.5509	3.2765	1.7937		2.5622
H8	2.1848	1.0916	2.6117	2.0008	1.9869	3.0674	2.5622

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	108.085	C1	C2	F5	109.869
C1	C2	H8	113.389	C2	C1	F3	108.631
C2	C1	H6	109.180	C2	C1	H7	109.925
F3	C1	H6	109.363	F3	C1	H7	109.235
F4	C2	F5	107.994	F4	C2	H8	109.071
F5	C2	H8	108.299	H6	C1	H7	110.477

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.190
2	C	0.274
3	F	-0.267
4	F	-0.249
5	F	-0.238
6	H	0.232
7	H	0.226
8	H	0.211

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

	x	y	z	Total
	-0.250	-1.520	0.412	1.594
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.474	1.634	1.423
y	1.634	-27.804	0.509
z	1.423	0.509	-24.647

Traceless
	x	y	z
x	-6.249	1.634	1.423
y	1.634	0.756	0.509
z	1.423	0.509	5.492

Polar
3z²-r²	10.984
x²-y²	-4.670
xy	1.634
xz	1.423
yz	0.509

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

	x	y	z
x	3.413	-0.020	0.019
y	-0.020	3.446	0.053
z	0.019	0.053	3.365

<r²> (average value of r²) Å²

<r²>	110.393
(<r²>)^1/2	10.507

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-377.502393
Energy at 298.15K
HF Energy	-377.502393
Nuclear repulsion energy	194.579563

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 M06-2X/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'	3129	3129	52.49	91.46	0.13	0.23
2	A'	3098	3098	11.14	78.93	0.18	0.30
3	A'	1520	1520	7.79	5.69	0.75	0.85
4	A'	1468	1468	33.35	3.08	0.37	0.54
5	A'	1441	1441	22.96	2.53	0.75	0.86
6	A'	1220	1220	134.07	4.68	0.46	0.63
7	A'	1145	1145	22.91	2.82	0.75	0.86
8	A'	902	902	33.71	6.52	0.19	0.32
9	A'	774	774	55.89	2.56	0.59	0.74
10	A'	526	526	14.56	1.55	0.75	0.86
11	A'	238	238	2.16	0.12	0.40	0.57
12	A"	3156	3156	20.34	49.04	0.75	0.86
13	A"	1438	1438	37.27	1.71	0.75	0.86
14	A"	1304	1304	21.65	13.92	0.75	0.86
15	A"	1184	1184	113.88	1.15	0.75	0.86
16	A"	983	983	59.17	2.96	0.75	0.86
17	A"	375	375	0.12	0.27	0.75	0.86
18	A"	113	113	2.24	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12006.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12006.5 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 M06-2X/6-311G*

A	B	C
0.24833	0.14241	0.11663

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.744	-0.827	0.000
C2	0.359	0.630	0.000
F3	-0.389	-1.597	0.000
F4	-0.389	0.910	1.093
F5	-0.389	0.910	-1.093
H6	1.327	-1.052	-0.896
H7	1.327	-1.052	0.896
H8	1.232	1.289	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5076	1.3700	2.3442	2.3442	1.0923	1.0923	2.1720
C2	1.5076		2.3498	1.3536	1.3536	2.1378	2.1378	1.0936
F3	1.3700	2.3498		2.7349	2.7349	2.0113	2.0113	3.3105
F4	2.3442	1.3536	2.7349		2.1863	3.2786	2.6137	1.9915
F5	2.3442	1.3536	2.7349	2.1863		2.6137	3.2786	1.9915
H6	1.0923	2.1378	2.0113	3.2786	2.6137		1.7918	2.5085
H7	1.0923	2.1378	2.0113	2.6137	3.2786	1.7918		2.5085
H8	2.1720	1.0936	3.3105	1.9915	1.9915	2.5085	2.5085

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	109.913	C1	C2	F5	109.913
C1	C2	H8	112.249	C2	C1	F3	109.401
C2	C1	H6	109.586	C2	C1	H7	109.586
F3	C1	H6	109.022	F3	C1	H7	109.022
F4	C2	F5	107.719	F4	C2	H8	108.462
F5	C2	H8	108.462	H6	C1	H7	110.206

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.183
2	C	0.278
3	F	-0.258
4	F	-0.242
5	F	-0.242
6	H	0.224
7	H	0.224
8	H	0.199

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

	x	y	z	Total
	3.280	0.121	0.000	3.282
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.059	-0.285	0.000
y	-0.285	-28.724	0.000
z	0.000	0.000	-28.521

Traceless
	x	y	z
x	3.563	-0.285	0.000
y	-0.285	-1.934	0.000
z	0.000	0.000	-1.630

Polar
3z²-r²	-3.259
x²-y²	3.665
xy	-0.285
xz	0.000
yz	0.000

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

	x	y	z
x	3.420	0.005	0.000
y	0.005	3.402	0.000
z	0.000	0.000	3.416

<r²> (average value of r²) Å²

<r²>	101.690
(<r²>)^1/2	10.084

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

using model chemistry: M06-2X/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: M06-2X/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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