CCCBDB calculation results Page

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1 gauche	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

C1 gauche

¹A

Conformer 1 (CS trans)

Jump to S1C2

Vibrational Frequencies calculated at wB97X-D/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/Def2TZVPP

	hartrees
Energy at 0K	-218.403892
Energy at 298.15K
HF Energy	-218.403892
Nuclear repulsion energy	130.543391

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 wB97X-D/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3003	22.72
2	A	3130	2990	42.17
3	A	3111	2972	38.29
4	A	3097	2958	14.29
5	A	3059	2922	13.85
6	A	3057	2920	31.27
7	A	3052	2915	29.37
8	A	1520	1452	3.98
9	A	1510	1443	6.39
10	A	1507	1439	8.39
11	A	1478	1412	3.39
12	A	1431	1367	6.49
13	A	1421	1357	7.31
14	A	1387	1325	0.62
15	A	1311	1253	1.68
16	A	1280	1223	1.46
17	A	1184	1131	1.37
18	A	1136	1085	13.01
19	A	1098	1049	50.66
20	A	995	951	51.65
21	A	933	891	4.45
22	A	885	845	3.96
23	A	773	738	0.76
24	A	486	464	4.14
25	A	326	312	1.02
26	A	229	219	1.59
27	A	138	132	2.31

Unscaled Zero Point Vibrational Energy (zpe) 21339.3 cm^-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 20383.3 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 wB97X-D/Def2TZVPP

A	B	C
0.49153	0.16885	0.14331

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

Geometric Data calculated at wB97X-D/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.792	0.506	0.302
C2	-0.592	0.647	-0.287
C3	-1.534	-0.479	0.118
F4	1.405	-0.647	-0.173
H5	1.430	1.349	0.031
H6	0.751	0.424	1.392
H7	-0.505	0.700	-1.375
H8	-0.991	1.610	0.043
H9	-2.518	-0.346	-0.331
H10	-1.144	-1.444	-0.204
H11	-1.661	-0.512	1.202

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5110	2.5325	1.3898	1.0917	1.0933	2.1285	2.1132	3.4758	2.7939	2.8037
C2	1.5110		1.5232	2.3832	2.1641	2.1618	1.0920	1.0934	2.1673	2.1646	2.1689
C3	2.5325	1.5232		2.9588	3.4835	2.7676	2.1627	2.1598	1.0897	1.0895	1.0916
F4	1.3898	2.3832	2.9588		2.0062	2.0059	2.6282	3.2994	3.9383	2.6716	3.3631
H5	1.0917	2.1641	3.4835	2.0062		1.7800	2.4778	2.4354	4.3117	3.8055	3.7933
H6	1.0933	2.1618	2.7676	2.0059	1.7800		3.0504	2.5020	3.7745	3.1028	2.5942
H7	2.1285	1.0920	2.1627	2.6282	2.4778	3.0504		1.7537	2.4973	2.5252	3.0730
H8	2.1132	1.0934	2.1598	3.2994	2.4354	2.5020	1.7537		2.5094	3.0680	2.5090
H9	3.4758	2.1673	1.0897	3.9383	4.3117	3.7745	2.4973	2.5094		1.7635	1.7639
H10	2.7939	2.1646	1.0895	2.6716	3.8055	3.1028	2.5252	3.0680	1.7635		1.7637
H11	2.8037	2.1689	1.0916	3.3631	3.7933	2.5942	3.0730	2.5090	1.7639	1.7637

picture of 1-Fluoropropane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.156	C1	C2	H7	108.639
C1	C2	H8	107.380	C2	C1	F4	110.416
C2	C1	H5	111.480	C2	C1	H6	111.205
C2	C3	H9	111.002	C2	C3	H10	110.800
C2	C3	H11	111.012	C3	C2	H7	110.497
C3	C2	H8	110.186	F4	C1	H5	107.286
F4	C1	H6	107.171	H5	C1	H6	109.110
H7	C2	H8	106.732	H9	C3	H10	108.049
H9	C3	H11	107.927	H10	C3	H11	107.921

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.106
2	C	-0.101
3	C	-0.231
4	F	-0.257
5	H	0.074
6	H	0.059
7	H	0.062
8	H	0.051
9	H	0.080
10	H	0.090
11	H	0.066

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

	x	y	z	Total
	-1.028	1.455	0.467	1.842
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.021	1.721	0.698
y	1.721	-25.442	-0.020
z	0.698	-0.020	-24.761

Traceless
	x	y	z
x	-1.919	1.721	0.698
y	1.721	0.449	-0.020
z	0.698	-0.020	1.470

Polar
3z²-r²	2.941
x²-y²	-1.579
xy	1.721
xz	0.698
yz	-0.020

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

	x	y	z
x	6.105	0.240	0.052
y	0.240	5.694	-0.029
z	0.052	-0.029	5.463

<r²> (average value of r²) Å²

<r²>	91.662
(<r²>)^1/2	9.574

	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 CH2FCH2CH3 (1-Fluoropropane)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

All results from a given calculation for CH₂FCH₂CH₃ (1-Fluoropropane)