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/3-21G

	hartrees
Energy at 0K	-375.320384
Energy at 298.15K
HF Energy	-375.320384
Nuclear repulsion energy	188.580971

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/3-21G

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	3183	3051	24.34	24.25	0.45	0.62
2	A	3161	3030	16.64	80.02	0.47	0.64
3	A	3126	2996	6.02	90.01	0.10	0.18
4	A	1577	1512	3.03	11.32	0.75	0.85
5	A	1493	1431	11.73	3.92	0.74	0.85
6	A	1481	1420	26.97	7.81	0.74	0.85
7	A	1392	1334	19.05	4.29	0.75	0.85
8	A	1297	1243	12.21	10.47	0.73	0.84
9	A	1209	1159	97.58	4.85	0.75	0.86
10	A	1166	1118	64.18	5.37	0.74	0.85
11	A	1157	1109	47.34	2.12	0.57	0.73
12	A	1128	1081	7.61	6.98	0.40	0.57
13	A	945	906	18.05	6.16	0.32	0.48
14	A	563	540	5.70	2.14	0.45	0.62
15	A	450	431	20.70	0.86	0.74	0.85
16	A	416	399	8.15	1.81	0.56	0.72
17	A	219	210	11.48	0.06	0.59	0.74
18	A	124	119	9.59	0.03	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12042.4 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 11545.0 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/3-21G

A	B	C
0.29102	0.11954	0.09180

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

Geometric Data calculated at M06-2X/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.758	-0.586	-0.318
C2	0.460	0.025	0.334
F3	-1.899	0.084	0.168
F4	1.547	-0.777	0.008
F5	0.676	1.292	-0.182
H6	-0.671	-0.465	-1.399
H7	-0.800	-1.645	-0.064
H8	0.351	0.090	1.415

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5101	1.4095	2.3354	2.3660	1.0911	1.0899	2.1653
C2	1.5101		2.3657	1.3893	1.3852	2.1268	2.1287	1.0883
F3	1.4095	2.3657		3.5554	2.8657	2.0645	2.0615	2.5728
F4	2.3354	1.3893	3.5554		2.2527	2.6454	2.5027	2.0397
F5	2.3660	1.3852	2.8657	2.2527		2.5262	3.2884	2.0252
H6	1.0911	2.1268	2.0645	2.6454	2.5262		1.7861	3.0449
H7	1.0899	2.1287	2.0615	2.5027	3.2884	1.7861		2.5533
H8	2.1653	1.0883	2.5728	2.0397	2.0252	3.0449	2.5533

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	107.237	C1	C2	F5	109.534
C1	C2	H8	111.861	C2	C1	F3	108.201
C2	C1	H6	108.627	C2	C1	H7	108.845
F3	C1	H6	110.657	F3	C1	H7	110.490
F4	C2	F5	108.570	F4	C2	H8	110.235
F5	C2	H8	109.332	H6	C1	H7	109.963

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.129
2	C	0.376
3	F	-0.309
4	F	-0.312
5	F	-0.305
6	H	0.235
7	H	0.220
8	H	0.224

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

	x	y	z	Total
	-0.243	-1.515	0.332	1.570
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.686	1.503	1.414
y	1.503	-27.731	0.627
z	1.414	0.627	-24.289

Traceless
	x	y	z
x	-6.677	1.503	1.414
y	1.503	0.757	0.627
z	1.414	0.627	5.920

Polar
3z²-r²	11.840
x²-y²	-4.956
xy	1.503
xz	1.414
yz	0.627

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

	x	y	z
x	2.872	-0.081	-0.041
y	-0.081	2.999	0.025
z	-0.041	0.025	2.885

<r²> (average value of r²) Å²

<r²>	112.965
(<r²>)^1/2	10.628

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-375.316771
Energy at 298.15K
HF Energy	-375.316771
Nuclear repulsion energy	191.571709

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/3-21G

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'	3134	3005	40.20	95.18	0.05	0.09
2	A'	3119	2990	7.98	50.16	0.54	0.70
3	A'	1569	1504	3.23	11.77	0.75	0.86
4	A'	1504	1442	6.43	2.74	0.74	0.85
5	A'	1447	1387	29.53	6.63	0.69	0.82
6	A'	1209	1159	79.83	6.77	0.49	0.66
7	A'	1120	1074	7.83	2.92	0.73	0.84
8	A'	896	859	29.63	8.32	0.17	0.29
9	A'	745	714	41.82	3.18	0.55	0.71
10	A'	486	466	16.96	2.03	0.75	0.86
11	A'	214	205	2.09	0.13	0.50	0.67
12	A"	3171	3040	14.18	48.07	0.75	0.86
13	A"	1480	1419	36.64	1.99	0.75	0.86
14	A"	1330	1275	11.67	23.40	0.75	0.86
15	A"	1200	1150	59.19	1.52	0.75	0.86
16	A"	1019	976	32.81	4.42	0.75	0.86
17	A"	343	329	0.02	0.24	0.75	0.86
18	A"	113	108	2.51	0.05	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12049.4 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 11551.7 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 M06-2X/3-21G

A	B	C
0.23544	0.14029	0.11383

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

Geometric Data calculated at M06-2X/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.763	-0.817	0.000
C2	0.365	0.639	0.000
F3	-0.397	-1.615	0.000
F4	-0.397	0.909	1.126
F5	-0.397	0.909	-1.126
H6	1.356	-1.020	-0.893
H7	1.356	-1.020	0.893
H8	1.247	1.280	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5092	1.4081	2.3653	2.3653	1.0911	1.0911	2.1522
C2	1.5092		2.3791	1.3863	1.3863	2.1285	2.1285	1.0903
F3	1.4081	2.3791		2.7641	2.7641	2.0560	2.0560	3.3292
F4	2.3653	1.3863	2.7641		2.2517	3.2973	2.6175	2.0268
F5	2.3653	1.3863	2.7641	2.2517		2.6175	3.2973	2.0268
H6	1.0911	2.1285	2.0560	3.2973	2.6175		1.7858	2.4694
H7	1.0911	2.1285	2.0560	2.6175	3.2973	1.7858		2.4694
H8	2.1522	1.0903	3.3292	2.0268	2.0268	2.4694	2.4694

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	109.473	C1	C2	F5	109.473
C1	C2	H8	110.736	C2	C1	F3	109.225
C2	C1	H6	108.816	C2	C1	H7	108.816
F3	C1	H6	110.055	F3	C1	H7	110.055
F4	C2	F5	108.606	F4	C2	H8	109.259
F5	C2	H8	109.259	H6	C1	H7	109.844

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.112
2	C	0.385
3	F	-0.301
4	F	-0.304
5	F	-0.304
6	H	0.218
7	H	0.218
8	H	0.202

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

	x	y	z	Total
	3.452	0.181	0.000	3.457
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.685	-0.268	0.000
y	-0.268	-28.732	0.000
z	0.000	0.000	-28.524

Traceless
	x	y	z
x	3.943	-0.268	0.000
y	-0.268	-2.127	0.000
z	0.000	0.000	-1.816

Polar
3z²-r²	-3.632
x²-y²	4.046
xy	-0.268
xz	0.000
yz	0.000

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

	x	y	z
x	2.977	0.065	0.000
y	0.065	2.851	0.000
z	0.000	0.000	3.002

<r²> (average value of r²) Å²

<r²>	103.789
(<r²>)^1/2	10.188

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

using model chemistry: M06-2X/3-21G

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/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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