CCCBDB calculation results Page

using model chemistry: BLYP/daug-cc-pVTZ

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 BLYP/daug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at BLYP/daug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/daug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at BLYP/daug-cc-pVTZ

	hartrees
Energy at 0K	-218.378926
Energy at 298.15K
HF Energy	-218.378926
Nuclear repulsion energy	128.733330

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 BLYP/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3027	3027	24.62
2	A	3012	3012	48.59
3	A	2998	2998	41.30
4	A	2973	2973	21.30
5	A	2958	2958	22.59
6	A	2951	2951	35.14
7	A	2939	2939	15.40
8	A	1472	1472	6.68
9	A	1470	1470	3.09
10	A	1459	1459	4.23
11	A	1438	1438	2.51
12	A	1381	1381	4.98
13	A	1361	1361	6.35
14	A	1343	1343	1.40
15	A	1266	1266	0.84
16	A	1230	1230	0.84
17	A	1136	1136	1.24
18	A	1082	1082	4.15
19	A	1020	1020	27.46
20	A	921	921	63.34
21	A	893	893	22.10
22	A	835	835	4.57
23	A	742	742	1.56
24	A	461	461	4.26
25	A	305	305	1.27
26	A	199	199	1.36
27	A	133	133	2.20

Unscaled Zero Point Vibrational Energy (zpe) 20501.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20501.8 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 BLYP/daug-cc-pVTZ

A	B	C
0.48161	0.16290	0.13853

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

Geometric Data calculated at BLYP/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	0.523	0.306
C2	-0.602	0.645	-0.294
C3	-1.562	-0.485	0.120
F4	1.441	-0.655	-0.171
H5	1.433	1.368	0.023
H6	0.762	0.439	1.402
H7	-0.511	0.688	-1.388
H8	-1.004	1.619	0.025
H9	-2.551	-0.342	-0.330
H10	-1.183	-1.461	-0.201
H11	-1.691	-0.515	1.210

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5233	2.5681	1.4265	1.0976	1.0989	2.1440	2.1237	3.5122	2.8458	2.8397
C2	1.5233		1.5390	2.4244	2.1827	2.1857	1.0989	1.1012	2.1849	2.1868	2.1892
C3	2.5681	1.5390		3.0215	3.5231	2.8104	2.1804	2.1788	1.0965	1.0957	1.0982
F4	1.4265	2.4244	3.0215		2.0325	2.0323	2.6632	3.3448	4.0076	2.7449	3.4256
H5	1.0976	2.1827	3.5231	2.0325		1.7926	2.4962	2.4499	4.3499	3.8600	3.8360
H6	1.0989	2.1857	2.8104	2.0323	1.7926		3.0763	2.5313	3.8196	3.1568	2.6393
H7	2.1440	1.0989	2.1804	2.6632	2.4962	3.0763		1.7627	2.5184	2.5453	3.0967
H8	2.1237	1.1012	2.1788	3.3448	2.4499	2.5313	1.7627		2.5228	3.0941	2.5360
H9	3.5122	2.1849	1.0965	4.0076	4.3499	3.8196	2.5184	2.5228		1.7730	1.7729
H10	2.8458	2.1868	1.0957	2.7449	3.8600	3.1568	2.5453	3.0941	1.7730		1.7737
H11	2.8397	2.1892	1.0982	3.4256	3.8360	2.6393	3.0967	2.5360	1.7729	1.7737

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	113.983	C1	C2	H7	108.615
C1	C2	H8	106.934	C2	C1	F4	110.506
C2	C1	H5	111.751	C2	C1	H6	111.913
C2	C3	H9	110.881	C2	C3	H10	111.078
C2	C3	H11	111.118	C3	C2	H7	110.374
C3	C2	H8	110.122	F4	C1	H5	106.544
F4	C1	H6	106.452	H5	C1	H6	109.400
H7	C2	H8	106.490	H9	C3	H10	107.955
H9	C3	H11	107.765	H10	C3	H11	107.898

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.032
2	C	-0.155
3	C	-1.028
4	F	-0.884
5	H	0.314
6	H	0.338
7	H	0.315
8	H	0.347
9	H	0.220
10	H	0.149
11	H	0.353

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

	x	y	z	Total
	-1.149	1.518	0.473	1.962
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.931	1.841	0.750
y	1.841	-26.172	-0.036
z	0.750	-0.036	-25.476

Traceless
	x	y	z
x	-2.107	1.841	0.750
y	1.841	0.531	-0.036
z	0.750	-0.036	1.576

Polar
3z²-r²	3.151
x²-y²	-1.759
xy	1.841
xz	0.750
yz	-0.036

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

	x	y	z
x	6.961	0.243	0.061
y	0.243	6.420	-0.031
z	0.061	-0.031	6.062

<r²> (average value of r²) Å²

<r²>	94.524
(<r²>)^1/2	9.722

	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: BLYP/daug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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