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/6-311G*

	hartrees
Energy at 0K	-377.291613
Energy at 298.15K
HF Energy	-377.291613
Nuclear repulsion energy	191.207496

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/6-311G*

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	3151	3024	36.08	34.80	0.64	0.78
2	A	3120	2994	29.12	101.88	0.35	0.52
3	A	3086	2961	19.68	108.42	0.08	0.15
4	A	1510	1449	3.45	7.29	0.74	0.85
5	A	1479	1419	18.56	3.23	0.49	0.66
6	A	1429	1371	24.29	5.19	0.74	0.85
7	A	1359	1304	20.32	2.84	0.75	0.85
8	A	1283	1231	11.10	8.13	0.74	0.85
9	A	1177	1130	100.04	4.65	0.70	0.83
10	A	1153	1106	8.92	1.71	0.52	0.68
11	A	1132	1087	264.76	0.34	0.46	0.63
12	A	1109	1065	21.14	5.34	0.56	0.72
13	A	921	884	37.44	4.26	0.37	0.54
14	A	584	560	4.26	1.91	0.45	0.62
15	A	480	461	19.02	0.80	0.73	0.84
16	A	431	414	5.42	1.65	0.55	0.71
17	A	243	234	8.63	0.07	0.58	0.73
18	A	121	116	8.22	0.02	0.68	0.81

Unscaled Zero Point Vibrational Energy (zpe) 11883.8 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 11403.7 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 HSEh1PBE/6-311G*

A	B	C
0.30438	0.12187	0.09394

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	-0.588	-0.281
C2	0.467	0.021	0.327
F3	-1.876	0.107	0.150
F4	1.529	-0.759	-0.008
F5	0.677	1.258	-0.181
H6	-0.706	-0.527	-1.371
H7	-0.860	-1.631	0.033
H8	0.417	0.103	1.416

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5067	1.3753	2.3220	2.3482	1.0932	1.0929	2.1833
C2	1.5067		2.3506	1.3597	1.3540	2.1341	2.1389	1.0934
F3	1.3753	2.3506		3.5169	2.8193	2.0204	2.0172	2.6192
F4	2.3220	1.3597	3.5169		2.1967	2.6279	2.5437	2.0015
F5	2.3482	1.3540	2.8193	2.1967		2.5522	3.2797	1.9878
H6	1.0932	2.1341	2.0204	2.6279	2.5522		1.7924	3.0693
H7	1.0929	2.1389	2.0172	2.5437	3.2797	1.7924		2.5595
H8	2.1833	1.0934	2.6192	2.0015	1.9878	3.0693	2.5595

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	108.099	C1	C2	F5	110.228
C1	C2	H8	113.265	C2	C1	F3	109.212
C2	C1	H6	109.312	C2	C1	H7	109.708
F3	C1	H6	109.338	F3	C1	H7	109.093
F4	C2	F5	108.095	F4	C2	H8	108.872
F5	C2	H8	108.155	H6	C1	H7	110.160

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.191
2	C	0.257
3	F	-0.254
4	F	-0.234
5	F	-0.223
6	H	0.225
7	H	0.220
8	H	0.201

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

	x	y	z	Total
	-0.225	-1.444	0.377	1.509
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.176	1.538	1.338
y	1.538	-27.647	0.471
z	1.338	0.471	-24.619

Traceless
	x	y	z
x	-6.042	1.538	1.338
y	1.538	0.750	0.471
z	1.338	0.471	5.292

Polar
3z²-r²	10.585
x²-y²	-4.528
xy	1.538
xz	1.338
yz	0.471

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

	x	y	z
x	3.492	-0.023	0.021
y	-0.023	3.518	0.060
z	0.021	0.060	3.426

<r²> (average value of r²) Å²

<r²>	110.751
(<r²>)^1/2	10.524

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-377.288995
Energy at 298.15K
HF Energy	-377.288995
Nuclear repulsion energy	193.944419

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/6-311G*

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'	3094	2969	69.48	115.74	0.08	0.14
2	A'	3073	2949	7.62	69.31	0.31	0.47
3	A'	1508	1447	7.25	6.36	0.75	0.86
4	A'	1455	1396	26.85	3.29	0.39	0.57
5	A'	1430	1372	26.27	3.21	0.71	0.83
6	A'	1201	1152	131.95	3.93	0.42	0.59
7	A'	1122	1076	25.52	3.12	0.74	0.85
8	A'	887	852	35.13	5.73	0.20	0.33
9	A'	771	740	53.62	2.66	0.58	0.74
10	A'	522	501	12.62	1.65	0.75	0.86
11	A'	233	224	2.00	0.14	0.43	0.60
12	A"	3134	3007	25.94	54.94	0.75	0.86
13	A"	1420	1362	31.76	1.86	0.75	0.86
14	A"	1298	1246	15.84	14.22	0.75	0.86
15	A"	1158	1112	114.66	1.20	0.75	0.86
16	A"	967	928	70.24	2.95	0.75	0.86
17	A"	373	358	0.15	0.28	0.75	0.86
18	A"	113	108	2.08	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11878.6 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 11398.7 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 HSEh1PBE/6-311G*

A	B	C
0.24859	0.14024	0.11480

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.735	-0.830	0.000
C2	0.355	0.627	0.000
F3	-0.386	-1.618	0.000
F4	-0.386	0.923	1.096
F5	-0.386	0.923	-1.096
H6	1.325	-1.050	-0.895
H7	1.325	-1.050	0.895
H8	1.240	1.273	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5057	1.3709	2.3515	2.3515	1.0941	1.0941	2.1630
C2	1.5057		2.3644	1.3555	1.3555	2.1340	2.1340	1.0960
F3	1.3709	2.3644		2.7668	2.7668	2.0129	2.0129	3.3175
F4	2.3515	1.3555	2.7668		2.1914	3.2836	2.6190	1.9922
F5	2.3515	1.3555	2.7668	2.1914		2.6190	3.2836	1.9922
H6	1.0941	2.1340	2.0129	3.2836	2.6190		1.7900	2.4913
H7	1.0941	2.1340	2.0129	2.6190	3.2836	1.7900		2.4913
H8	2.1630	1.0960	3.3175	1.9922	1.9922	2.4913	2.4913

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	110.429	C1	C2	F5	110.429
C1	C2	H8	111.510	C2	C1	F3	110.471
C2	C1	H6	109.317	C2	C1	H7	109.317
F3	C1	H6	108.976	F3	C1	H7	108.976
F4	C2	F5	107.864	F4	C2	H8	108.247
F5	C2	H8	108.247	H6	C1	H7	109.772

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.182
2	C	0.262
3	F	-0.246
4	F	-0.227
5	F	-0.227
6	H	0.217
7	H	0.217
8	H	0.187

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

	x	y	z	Total
	3.114	0.099	0.000	3.116
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.995	-0.279	0.000
y	-0.279	-28.723	0.000
z	0.000	0.000	-28.312

Traceless
	x	y	z
x	3.523	-0.279	0.000
y	-0.279	-2.070	0.000
z	0.000	0.000	-1.453

Polar
3z²-r²	-2.906
x²-y²	3.729
xy	-0.279
xz	0.000
yz	0.000

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

	x	y	z
x	3.494	0.006	0.000
y	0.006	3.474	0.000
z	0.000	0.000	3.484

<r²> (average value of r²) Å²

<r²>	102.569
(<r²>)^1/2	10.128

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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