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 HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-377.185353
Energy at 298.15K
HF Energy	-377.185353
Nuclear repulsion energy	191.253963

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 HSEh1PBE/6-31G**

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	3146	3002	32.51	40.49	0.71	0.83
2	A	3103	2961	35.26	89.88	0.34	0.50
3	A	3081	2940	18.05	105.90	0.09	0.16
4	A	1514	1445	2.72	9.26	0.73	0.84
5	A	1479	1412	17.64	3.26	0.68	0.81
6	A	1433	1367	29.42	5.02	0.74	0.85
7	A	1358	1296	24.38	3.31	0.75	0.86
8	A	1276	1218	12.96	9.21	0.73	0.84
9	A	1193	1139	106.26	4.82	0.69	0.82
10	A	1162	1109	198.88	1.56	0.67	0.80
11	A	1155	1102	16.97	2.58	0.60	0.75
12	A	1136	1084	17.61	5.55	0.44	0.61
13	A	928	885	26.82	5.11	0.36	0.53
14	A	580	554	3.86	1.71	0.42	0.60
15	A	481	459	16.80	0.74	0.73	0.84
16	A	429	409	5.61	1.46	0.52	0.69
17	A	238	227	7.47	0.05	0.54	0.70
18	A	121	115	6.62	0.01	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 11905.6 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 11361.5 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 HSEh1PBE/6-31G**

A	B	C
0.30402	0.12239	0.09415

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.767	-0.599	-0.272
C2	0.470	0.022	0.330
F3	-1.871	0.105	0.144
F4	1.536	-0.749	-0.013
F5	0.658	1.262	-0.182
H6	-0.688	-0.561	-1.364
H7	-0.848	-1.642	0.053
H8	0.417	0.101	1.422

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5091	1.3737	2.3219	2.3459	1.0953	1.0949	2.1816
C2	1.5091		2.3493	1.3596	1.3543	2.1327	2.1404	1.0962
F3	1.3737	2.3493		3.5153	2.7999	2.0283	2.0259	2.6203
F4	2.3219	1.3596	3.5153		2.2012	2.6090	2.5460	2.0077
F5	2.3459	1.3543	2.7999	2.2012		2.5560	3.2795	1.9946
H6	1.0953	2.1327	2.0283	2.6090	2.5560		1.7894	3.0688
H7	1.0949	2.1404	2.0259	2.5460	3.2795	1.7894		2.5509
H8	2.1816	1.0962	2.6203	2.0077	1.9946	3.0688	2.5509

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	107.959	C1	C2	F5	109.907
C1	C2	H8	112.769	C2	C1	F3	109.067
C2	C1	H6	108.909	C2	C1	H7	109.533
F3	C1	H6	109.957	F3	C1	H7	109.788
F4	C2	F5	108.403	F4	C2	H8	109.206
F5	C2	H8	108.509	H6	C1	H7	109.569

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.035
2	C	0.445
3	F	-0.305
4	F	-0.290
5	F	-0.281
6	H	0.144
7	H	0.133
8	H	0.119

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

	x	y	z	Total
	-0.179	-1.334	0.347	1.389
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.111	1.360	1.171
y	1.360	-27.028	0.471
z	1.171	0.471	-24.421

Traceless
	x	y	z
x	-5.386	1.360	1.171
y	1.360	0.738	0.471
z	1.171	0.471	4.648

Polar
3z²-r²	9.296
x²-y²	-4.082
xy	1.360
xz	1.171
yz	0.471

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

	x	y	z
x	3.495	-0.004	0.019
y	-0.004	3.530	0.034
z	0.019	0.034	3.477

<r²> (average value of r²) Å²

<r²>	110.156
(<r²>)^1/2	10.496

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-377.182934
Energy at 298.15K
HF Energy	-377.182934
Nuclear repulsion energy	194.093861

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 HSEh1PBE/6-31G**

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'	3080	2939	67.45	123.85	0.03	0.06
2	A'	3065	2925	9.44	53.58	0.64	0.78
3	A'	1510	1441	5.20	8.10	0.73	0.84
4	A'	1458	1392	30.28	2.99	0.57	0.73
5	A'	1434	1369	26.14	4.35	0.72	0.84
6	A'	1213	1158	117.74	5.23	0.40	0.57
7	A'	1141	1089	17.94	3.09	0.74	0.85
8	A'	897	856	30.49	6.90	0.21	0.34
9	A'	775	739	46.25	2.69	0.53	0.70
10	A'	515	491	11.56	1.48	0.75	0.86
11	A'	229	218	1.66	0.10	0.38	0.55
12	A"	3129	2986	26.48	55.64	0.75	0.86
13	A"	1426	1361	39.34	1.80	0.75	0.86
14	A"	1294	1235	17.10	16.38	0.75	0.86
15	A"	1180	1126	99.01	1.09	0.75	0.86
16	A"	980	936	48.93	3.75	0.75	0.86
17	A"	372	355	0.17	0.14	0.75	0.86
18	A"	110	105	1.83	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11903.6 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 11359.6 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 HSEh1PBE/6-31G**

A	B	C
0.24732	0.14141	0.11563

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.739	-0.828	0.000
C2	0.355	0.630	0.000
F3	-0.388	-1.607	0.000
F4	-0.388	0.915	1.097
F5	-0.388	0.915	-1.097
H6	1.336	-1.044	-0.894
H7	1.336	-1.044	0.894
H8	1.244	1.276	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5080	1.3703	2.3478	2.3478	1.0961	1.0961	2.1644
C2	1.5080		2.3580	1.3558	1.3558	2.1360	2.1360	1.0987
F3	1.3703	2.3580		2.7505	2.7505	2.0221	2.0221	3.3138
F4	2.3478	1.3558	2.7505		2.1948	3.2822	2.6173	1.9999
F5	2.3478	1.3558	2.7505	2.1948		2.6173	3.2822	1.9999
H6	1.0961	2.1360	2.0221	3.2822	2.6173		1.7871	2.4881
H7	1.0961	2.1360	2.0221	2.6173	3.2822	1.7871		2.4881
H8	2.1644	1.0987	3.3138	1.9999	1.9999	2.4881	2.4881

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	110.022	C1	C2	F5	110.022
C1	C2	H8	111.293	C2	C1	F3	109.926
C2	C1	H6	109.201	C2	C1	H7	109.201
F3	C1	H6	109.639	F3	C1	H7	109.639
F4	C2	F5	108.071	F4	C2	H8	108.678
F5	C2	H8	108.678	H6	C1	H7	109.217

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.048
2	C	0.455
3	F	-0.299
4	F	-0.284
5	F	-0.284
6	H	0.131
7	H	0.131
8	H	0.102

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

	x	y	z	Total
	2.836	0.089	0.000	2.837
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.654	-0.301	0.000
y	-0.301	-28.045	0.000
z	0.000	0.000	-27.742

Traceless
	x	y	z
x	3.239	-0.301	0.000
y	-0.301	-1.847	0.000
z	0.000	0.000	-1.392

Polar
3z²-r²	-2.783
x²-y²	3.391
xy	-0.301
xz	0.000
yz	0.000

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

	x	y	z
x	3.523	0.016	0.000
y	0.016	3.519	0.000
z	0.000	0.000	3.520

<r²> (average value of r²) Å²

<r²>	101.862
(<r²>)^1/2	10.093

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

using model chemistry: HSEh1PBE/6-31G**

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: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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