CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	C1 gauche	¹A

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-218.340668
Energy at 298.15K	-218.348384
HF Energy	-218.340668
Nuclear repulsion energy	126.539756

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3021	3013	40.39
2	A'	2961	2954	69.05
3	A'	2954	2947	13.07
4	A'	2942	2935	28.80
5	A'	1498	1494	5.24
6	A'	1485	1481	2.31
7	A'	1471	1468	0.37
8	A'	1401	1397	14.86
9	A'	1386	1383	0.95
10	A'	1307	1303	1.18
11	A'	1107	1104	0.81
12	A'	1002	1000	17.72
13	A'	975	973	89.48
14	A'	874	872	9.44
15	A'	433	432	6.33
16	A'	260	259	3.46
17	A"	3015	3008	114.15
18	A"	2993	2985	8.11
19	A"	2973	2965	7.06
20	A"	1485	1482	8.44
21	A"	1294	1291	0.13
22	A"	1240	1237	0.09
23	A"	1163	1161	1.31
24	A"	882	880	1.85
25	A"	756	754	1.88
26	A"	227	227	0.00
27	A"	121	120	3.03

Unscaled Zero Point Vibrational Energy (zpe) 20612.8 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 20561.2 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/6-311G*

A	B	C
0.89822	0.12143	0.11388

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.112	-0.796	0.000
C2	0.000	0.727	0.000
C3	-1.465	1.211	0.000
F4	1.477	-1.181	0.000
H5	-0.352	-1.237	0.897
H6	-0.352	-1.237	-0.897
H7	0.531	1.116	-0.884
H8	0.531	1.116	0.884
H9	-1.516	2.309	0.000
H10	-2.010	0.856	-0.888
H11	-2.010	0.856	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5273	2.5528	1.4178	1.1024	1.1024	2.1474	2.1474	3.5061	2.8323	2.8323
C2	1.5273		1.5427	2.4131	2.1881	2.1881	1.1017	1.1017	2.1910	2.2011	2.2011
C3	2.5528	1.5427		3.7917	2.8352	2.8352	2.1848	2.1848	1.0990	1.1010	1.1010
F4	1.4178	2.4131	3.7917		2.0379	2.0379	2.6366	2.6366	4.5976	4.1347	4.1347
H5	1.1024	2.1881	2.8352	2.0379		1.7945	3.0803	2.5134	3.8387	3.2121	2.6701
H6	1.1024	2.1881	2.8352	2.0379	1.7945		2.5134	3.0803	3.8387	2.6701	3.2121
H7	2.1474	1.1017	2.1848	2.6366	3.0803	2.5134		1.7672	2.5287	2.5541	3.1085
H8	2.1474	1.1017	2.1848	2.6366	2.5134	3.0803	1.7672		2.5287	3.1085	2.5541
H9	3.5061	2.1910	1.0990	4.5976	3.8387	3.8387	2.5287	2.5287		1.7733	1.7733
H10	2.8323	2.2011	1.1010	4.1347	3.2121	2.6701	2.5541	3.1085	1.7733		1.7765
H11	2.8323	2.2011	1.1010	4.1347	2.6701	3.2121	3.1085	2.5541	1.7733	1.7765

picture of 1-Fluoropropane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.508	C1	C2	H7	108.445
C1	C2	H8	108.445	C2	C1	F4	109.983
C2	C1	H5	111.600	C2	C1	H6	111.600
C2	C3	H9	110.949	C2	C3	H10	111.638
C2	C3	H11	111.638	C3	C2	H7	110.300
C3	C2	H8	110.300	F4	C1	H5	107.260
F4	C1	H6	107.260	H5	C1	H6	108.948
H7	C2	H8	106.643	H9	C3	H10	107.419
H9	C3	H11	107.419	H10	C3	H11	107.560

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.067
2	C	-0.416
3	C	-0.603
4	F	-0.266
5	H	0.175
6	H	0.175
7	H	0.200
8	H	0.200
9	H	0.208
10	H	0.197
11	H	0.197

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

	x	y	z	Total
	-1.714	0.772	0.000	1.880
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.780	2.207	0.000
y	2.207	-26.462	0.000
z	0.000	0.000	-25.077

Traceless
	x	y	z
x	-3.011	2.207	0.000
y	2.207	0.467	0.000
z	0.000	0.000	2.544

Polar
3z²-r²	5.089
x²-y²	-2.319
xy	2.207
xz	0.000
yz	0.000

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

	x	y	z
x	5.712	-0.322	0.000
y	-0.322	5.697	0.000
z	0.000	0.000	5.104

<r²> (average value of r²) Å²

<r²>	105.923
(<r²>)^1/2	10.292

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-218.341393
Energy at 298.15K
HF Energy	-218.341393
Nuclear repulsion energy	128.888194

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3034	3026	34.29
2	A	3015	3007	65.37
3	A	2996	2988	64.88
4	A	2974	2966	25.11
5	A	2958	2951	25.46
6	A	2948	2941	45.21
7	A	2940	2933	23.55
8	A	1492	1488	8.21
9	A	1488	1484	3.33
10	A	1476	1472	5.56
11	A	1453	1449	3.19
12	A	1398	1395	9.61
13	A	1378	1375	7.52
14	A	1354	1350	0.54
15	A	1277	1274	0.77
16	A	1240	1236	0.63
17	A	1148	1145	1.29
18	A	1090	1087	5.04
19	A	1029	1026	27.54
20	A	935	932	60.21
21	A	902	900	11.28
22	A	841	839	4.20
23	A	751	749	1.12
24	A	466	465	3.94
25	A	308	307	1.20
26	A	213	212	1.68
27	A	138	138	2.37

Unscaled Zero Point Vibrational Energy (zpe) 20619.7 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 20568.2 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/6-311G*

A	B	C
0.47310	0.16626	0.13982

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.804	0.527	0.297
C2	-0.602	0.661	-0.283
C3	-1.546	-0.489	0.119
F4	1.413	-0.669	-0.169
H5	1.452	1.362	-0.013
H6	0.787	0.472	1.398
H7	-0.523	0.718	-1.381
H8	-1.013	1.630	0.052
H9	-2.536	-0.372	-0.345
H10	-1.135	-1.457	-0.199
H11	-1.689	-0.528	1.211

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5270	2.5663	1.4209	1.1014	1.1026	2.1478	2.1398	3.5177	2.8182	2.8574
C2	1.5270		1.5409	2.4172	2.1870	2.1889	1.1024	1.1044	2.1930	2.1854	2.1966
C3	2.5663	1.5409		2.9782	3.5255	2.8284	2.1803	2.1862	1.0995	1.0983	1.1013
F4	1.4209	2.4172	2.9782		2.0373	2.0370	2.6720	3.3497	3.9638	2.6673	3.3983
H5	1.1014	2.1870	3.5255	2.0373		1.7964	2.4868	2.4802	4.3609	3.8304	3.8647
H6	1.1026	2.1889	2.8284	2.0370	1.7964		3.0821	2.5289	3.8457	3.1563	2.6770
H7	2.1478	1.1024	2.1803	2.6720	2.4868	3.0821		1.7675	2.5127	2.5500	3.1029
H8	2.1398	1.1044	2.1862	3.3497	2.4802	2.5289	1.7675		2.5465	3.0995	2.5411
H9	3.5177	2.1930	1.0995	3.9638	4.3609	3.8457	2.5127	2.5465		1.7776	1.7773
H10	2.8182	2.1854	1.0983	2.6673	3.8304	3.1563	2.5500	3.0995	1.7776		1.7765
H11	2.8574	2.1966	1.1013	3.3983	3.8647	2.6770	3.1029	2.5411	1.7773	1.7765

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	113.538	C1	C2	H7	108.452
C1	C2	H8	107.725	C2	C1	F4	110.111
C2	C1	H5	111.600	C2	C1	H6	111.678
C2	C3	H9	111.211	C2	C3	H10	110.681
C2	C3	H11	111.385	C3	C2	H7	110.035
C3	C2	H8	110.377	F4	C1	H5	107.073
F4	C1	H6	106.973	H5	C1	H6	109.196
H7	C2	H8	106.436	H9	C3	H10	107.957
H9	C3	H11	107.715	H10	C3	H11	107.734

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.081
2	C	-0.410
3	C	-0.590
4	F	-0.268
5	H	0.185
6	H	0.176
7	H	0.200
8	H	0.187
9	H	0.200
10	H	0.211
11	H	0.191

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

	x	y	z	Total
	-0.938	1.460	0.450	1.793
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.495	1.695	0.614
y	1.695	-25.910	0.059
z	0.614	0.059	-25.265

Traceless
	x	y	z
x	-1.908	1.695	0.614
y	1.695	0.470	0.059
z	0.614	0.059	1.437

Polar
3z²-r²	2.874
x²-y²	-1.585
xy	1.695
xz	0.614
yz	0.059

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

	x	y	z
x	5.847	0.262	0.069
y	0.262	5.440	-0.038
z	0.069	-0.038	5.232

<r²> (average value of r²) Å²

<r²>	93.720
(<r²>)^1/2	9.681

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

using model chemistry: BLYP/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

	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/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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