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 PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-377.157169
Energy at 298.15K
HF Energy	-377.157169
Nuclear repulsion energy	190.092756

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 PBEPBE/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	3023	2992	32.00	43.24	0.73	0.84
2	A	2964	2934	44.85	30.97	0.30	0.46
3	A	2961	2930	16.36	160.46	0.15	0.27
4	A	1447	1432	2.20	8.00	0.71	0.83
5	A	1399	1384	12.29	3.73	0.73	0.85
6	A	1365	1351	19.98	4.46	0.74	0.85
7	A	1301	1287	17.78	3.03	0.75	0.86
8	A	1225	1213	9.67	7.88	0.72	0.84
9	A	1132	1120	74.57	4.22	0.54	0.70
10	A	1103	1092	189.90	0.25	0.49	0.66
11	A	1100	1088	31.73	2.31	0.62	0.76
12	A	1079	1068	13.21	5.45	0.44	0.61
13	A	882	873	23.16	5.03	0.33	0.50
14	A	562	556	2.72	1.82	0.36	0.53
15	A	458	453	12.32	0.73	0.72	0.84
16	A	413	408	4.37	1.42	0.51	0.67
17	A	224	222	5.53	0.04	0.57	0.73
18	A	112	111	5.00	0.01	0.66	0.80

Unscaled Zero Point Vibrational Energy (zpe) 11374.5 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 11257.4 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 PBEPBE/6-31G(2df,p)

A	B	C
0.30102	0.12081	0.09298

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.776	-0.606	-0.269
C2	0.476	0.022	0.330
F3	-1.881	0.107	0.142
F4	1.549	-0.749	-0.015
F5	0.656	1.269	-0.183
H6	-0.695	-0.579	-1.371
H7	-0.858	-1.656	0.068
H8	0.425	0.100	1.434

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5240	1.3773	2.3437	2.3617	1.1055	1.1051	2.2004
C2	1.5240		2.3661	1.3656	1.3608	2.1514	2.1594	1.1080
F3	1.3773	2.3661		3.5386	2.8096	2.0408	2.0391	2.6426
F4	2.3437	1.3656	3.5386		2.2136	2.6279	2.5734	2.0219
F5	2.3617	1.3608	2.8096	2.2136		2.5798	3.3032	2.0087
H6	1.1055	2.1514	2.0408	2.6279	2.5798		1.8045	3.0960
H7	1.1051	2.1594	2.0391	2.5734	3.3032	1.8045		2.5681
H8	2.2004	1.1080	2.6426	2.0219	2.0087	3.0960	2.5681

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	108.273	C1	C2	F5	109.775
C1	C2	H8	112.482	C2	C1	F3	109.171
C2	C1	H6	108.759	C2	C1	H7	109.405
F3	C1	H6	110.084	F3	C1	H7	109.973
F4	C2	F5	108.563	F4	C2	H8	109.202
F5	C2	H8	108.474	H6	C1	H7	109.426

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.158
2	C	0.062
3	F	-0.108
4	F	-0.079
5	F	-0.076
6	H	0.134
7	H	0.125
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
	-0.172	-1.181	0.306	1.232
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.647	1.289	1.092
y	1.289	-27.087	0.379
z	1.092	0.379	-24.693

Traceless
	x	y	z
x	-4.758	1.289	1.092
y	1.289	0.583	0.379
z	1.092	0.379	4.174

Polar
3z²-r²	8.349
x²-y²	-3.561
xy	1.289
xz	1.092
yz	0.379

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

	x	y	z
x	4.081	0.015	0.039
y	0.015	4.017	0.050
z	0.039	0.050	3.903

<r²> (average value of r²) Å²

<r²>	111.313
(<r²>)^1/2	10.550

Conformer 2 (Cs)

Jump to S1C1

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

	hartrees
Energy at 0K	-377.155703
Energy at 298.15K
HF Energy	-377.155703
Nuclear repulsion energy	192.963358

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 PBEPBE/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'	2957	2926	47.75	119.36	0.03	0.06
2	A'	2932	2901	34.79	60.79	0.53	0.69
3	A'	1443	1428	4.10	7.50	0.70	0.82
4	A'	1381	1367	12.78	2.60	0.67	0.80
5	A'	1365	1351	29.01	4.69	0.68	0.81
6	A'	1153	1141	108.51	4.41	0.28	0.43
7	A'	1088	1076	17.78	2.56	0.73	0.85
8	A'	851	842	21.66	7.16	0.21	0.35
9	A'	746	738	37.00	2.70	0.47	0.64
10	A'	503	498	8.79	1.39	0.75	0.86
11	A'	220	218	1.21	0.09	0.37	0.54
12	A"	3007	2976	27.17	55.56	0.75	0.86
13	A"	1357	1343	25.14	1.78	0.75	0.86
14	A"	1240	1227	12.86	13.83	0.75	0.86
15	A"	1112	1101	91.44	0.77	0.75	0.86
16	A"	930	921	50.00	3.48	0.75	0.86
17	A"	354	350	0.17	0.15	0.75	0.86
18	A"	103	102	1.35	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11369.6 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 11252.5 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 PBEPBE/6-31G(2df,p)

A	B	C
0.24459	0.13979	0.11438

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.743	-0.838	0.000
C2	0.357	0.636	0.000
F3	-0.391	-1.614	0.000
F4	-0.391	0.920	1.103
F5	-0.391	0.920	-1.103
H6	1.348	-1.053	-0.901
H7	1.348	-1.053	0.901
H8	1.257	1.286	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5231	1.3742	2.3644	2.3644	1.1063	1.1063	2.1847
C2	1.5231		2.3708	1.3625	1.3625	2.1551	2.1551	1.1103
F3	1.3742	2.3708		2.7633	2.7633	2.0369	2.0369	3.3353
F4	2.3644	1.3625	2.7633		2.2059	3.3060	2.6370	2.0166
F5	2.3644	1.3625	2.7633	2.2059		2.6370	3.3060	2.0166
H6	1.1063	2.1551	2.0369	3.3060	2.6370		1.8023	2.5078
H7	1.1063	2.1551	2.0369	2.6370	3.3060	1.8023		2.5078
H8	2.1847	1.1103	3.3353	2.0166	2.0166	2.5078	2.5078

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	109.922	C1	C2	F5	109.922
C1	C2	H8	111.149	C2	C1	F3	109.717
C2	C1	H6	109.066	C2	C1	H7	109.066
F3	C1	H6	109.939	F3	C1	H7	109.939
F4	C2	F5	108.093	F4	C2	H8	108.845
F5	C2	H8	108.845	H6	C1	H7	109.091

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.151
2	C	0.082
3	F	-0.107
4	F	-0.081
5	F	-0.081
6	H	0.125
7	H	0.125
8	H	0.086

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

	x	y	z	Total
	2.488	0.049	0.000	2.488
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.004	-0.309	0.000
y	-0.309	-27.919	0.000
z	0.000	0.000	-27.667

Traceless
	x	y	z
x	2.789	-0.309	0.000
y	-0.309	-1.584	0.000
z	0.000	0.000	-1.205

Polar
3z²-r²	-2.411
x²-y²	2.915
xy	-0.309
xz	0.000
yz	0.000

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

	x	y	z
x	3.998	-0.014	0.000
y	-0.014	4.094	0.000
z	0.000	0.000	3.967

<r²> (average value of r²) Å²

<r²>	102.888
(<r²>)^1/2	10.143

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

using model chemistry: PBEPBE/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: PBEPBE/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)