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(2df,p)

	hartrees
Energy at 0K	-377.203724
Energy at 298.15K
HF Energy	-377.203724
Nuclear repulsion energy	192.025655

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(2df,p)

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	3124	2992	29.37	39.48	0.71	0.83
2	A	3069	2939	40.52	62.37	0.40	0.57
3	A	3060	2930	13.90	119.21	0.09	0.16
4	A	1499	1435	2.34	7.05	0.72	0.84
5	A	1466	1404	16.99	2.81	0.69	0.82
6	A	1422	1361	23.22	3.76	0.74	0.85
7	A	1353	1296	19.92	2.55	0.75	0.86
8	A	1273	1219	14.89	7.12	0.72	0.84
9	A	1192	1142	93.15	4.15	0.64	0.78
10	A	1167	1117	210.46	0.69	0.57	0.73
11	A	1149	1101	6.99	3.85	0.75	0.86
12	A	1136	1088	14.95	3.71	0.24	0.39
13	A	921	882	22.82	4.70	0.32	0.48
14	A	588	563	3.50	1.60	0.35	0.52
15	A	477	456	14.06	0.61	0.72	0.84
16	A	431	413	5.21	1.26	0.48	0.65
17	A	235	225	6.36	0.04	0.55	0.71
18	A	117	112	5.92	0.01	0.65	0.78

Unscaled Zero Point Vibrational Energy (zpe) 11838.9 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 11338.1 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(2df,p)

A	B	C
0.30775	0.12306	0.09484

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

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	-0.598	-0.269
C2	0.472	0.021	0.326
F3	-1.863	0.110	0.143
F4	1.531	-0.744	-0.013
F5	0.658	1.253	-0.181
H6	-0.696	-0.567	-1.362
H7	-0.857	-1.639	0.063
H8	0.418	0.099	1.420

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5123	1.3632	2.3223	2.3410	1.0963	1.0958	2.1806
C2	1.5123		2.3437	1.3492	1.3451	2.1354	2.1427	1.0981
F3	1.3632	2.3437		3.5026	2.7866	2.0210	2.0193	2.6136
F4	2.3223	1.3492	3.5026		2.1855	2.6094	2.5509	2.0007
F5	2.3410	1.3451	2.7866	2.1855		2.5573	3.2737	1.9883
H6	1.0963	2.1354	2.0210	2.6094	2.5573		1.7900	3.0697
H7	1.0958	2.1427	2.0193	2.5509	3.2737	1.7900		2.5470
H8	2.1806	1.0981	2.6136	2.0007	1.9883	3.0697	2.5470

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	108.364	C1	C2	F5	109.887
C1	C2	H8	112.333	C2	C1	F3	109.076
C2	C1	H6	108.843	C2	C1	H7	109.446
F3	C1	H6	110.041	F3	C1	H7	109.929
F4	C2	F5	108.418	F4	C2	H8	109.248
F5	C2	H8	108.515	H6	C1	H7	109.485

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.142
2	C	0.129
3	F	-0.151
4	F	-0.122
5	F	-0.119
6	H	0.149
7	H	0.140
8	H	0.116

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

	x	y	z	Total
	-0.194	-1.272	0.333	1.329
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.817	1.393	1.185
y	1.393	-27.037	0.411
z	1.185	0.411	-24.443

Traceless
	x	y	z
x	-5.077	1.393	1.185
y	1.393	0.594	0.411
z	1.185	0.411	4.484

Polar
3z²-r²	8.968
x²-y²	-3.781
xy	1.393
xz	1.185
yz	0.411

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

	x	y	z
x	3.867	0.013	0.032
y	0.013	3.827	0.042
z	0.032	0.042	3.748

<r²> (average value of r²) Å²

<r²>	109.467
(<r²>)^1/2	10.463

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-377.202069
Energy at 298.15K
HF Energy	-377.202069
Nuclear repulsion energy	194.938892

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(2df,p)

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'	3058	2929	56.98	120.97	0.02	0.04
2	A'	3041	2913	18.04	47.87	0.74	0.85
3	A'	1494	1431	4.90	6.44	0.72	0.84
4	A'	1444	1383	27.09	2.11	0.51	0.67
5	A'	1423	1363	21.04	3.60	0.71	0.83
6	A'	1213	1162	115.37	4.43	0.32	0.49
7	A'	1143	1095	18.37	2.60	0.75	0.85
8	A'	890	852	24.41	6.95	0.19	0.33
9	A'	776	744	42.21	2.35	0.47	0.64
10	A'	526	504	10.75	1.20	0.75	0.86
11	A'	230	220	1.40	0.09	0.35	0.52
12	A"	3110	2979	24.31	51.04	0.75	0.86
13	A"	1415	1355	30.56	1.49	0.75	0.86
14	A"	1290	1236	19.12	12.50	0.75	0.86
15	A"	1175	1126	97.60	0.90	0.75	0.86
16	A"	973	932	42.47	3.01	0.75	0.86
17	A"	368	352	0.19	0.12	0.75	0.86
18	A"	110	105	1.62	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11840.2 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 11339.4 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(2df,p)

A	B	C
0.25033	0.14233	0.11668

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

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.736	-0.832	0.000
C2	0.353	0.630	0.000
F3	-0.387	-1.599	0.000
F4	-0.387	0.912	1.089
F5	-0.387	0.912	-1.089
H6	1.334	-1.047	-0.894
H7	1.334	-1.047	0.894
H8	1.245	1.274	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5112	1.3604	2.3427	2.3427	1.0968	1.0968	2.1659
C2	1.5112		2.3485	1.3466	1.3466	2.1386	2.1386	1.1000
F3	1.3604	2.3485		2.7369	2.7369	2.0167	2.0167	3.3037
F4	2.3427	1.3466	2.7369		2.1784	3.2759	2.6147	1.9951
F5	2.3427	1.3466	2.7369	2.1784		2.6147	3.2759	1.9951
H6	1.0968	2.1386	2.0167	3.2759	2.6147		1.7881	2.4882
H7	1.0968	2.1386	2.0167	2.6147	3.2759	1.7881		2.4882
H8	2.1659	1.1000	3.3037	1.9951	1.9951	2.4882	2.4882

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	109.991	C1	C2	F5	109.991
C1	C2	H8	111.111	C2	C1	F3	109.632
C2	C1	H6	109.142	C2	C1	H7	109.142
F3	C1	H6	109.854	F3	C1	H7	109.854
F4	C2	F5	107.974	F4	C2	H8	108.853
F5	C2	H8	108.853	H6	C1	H7	109.197

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.136
2	C	0.151
3	F	-0.148
4	F	-0.123
5	F	-0.123
6	H	0.140
7	H	0.140
8	H	0.101

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

	x	y	z	Total
	2.688	0.070	0.000	2.689
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.787	-0.317	0.000
y	-0.317	-27.877	0.000
z	0.000	0.000	-27.644

Traceless
	x	y	z
x	2.973	-0.317	0.000
y	-0.317	-1.661	0.000
z	0.000	0.000	-1.312

Polar
3z²-r²	-2.624
x²-y²	3.090
xy	-0.317
xz	0.000
yz	0.000

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

	x	y	z
x	3.814	-0.009	0.000
y	-0.009	3.884	0.000
z	0.000	0.000	3.794

<r²> (average value of r²) Å²

<r²>	101.148
(<r²>)^1/2	10.057

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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