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 PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-218.095636
Energy at 298.15K	-218.103382
HF Energy	-218.095636
Nuclear repulsion energy	127.198176

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3018	25.56
2	A'	2989	2940	43.75
3	A'	2983	2934	11.39
4	A'	2947	2899	42.04
5	A'	1504	1480	2.41
6	A'	1489	1464	4.56
7	A'	1475	1451	0.45
8	A'	1408	1385	20.09
9	A'	1391	1368	0.77
10	A'	1303	1282	2.01
11	A'	1118	1100	2.51
12	A'	1059	1041	88.05
13	A'	1033	1016	6.27
14	A'	886	871	9.58
15	A'	440	433	5.39
16	A'	257	253	2.46
17	A"	3056	3006	59.57
18	A"	3029	2979	11.82
19	A"	2986	2937	33.84
20	A"	1484	1459	7.99
21	A"	1290	1269	0.31
22	A"	1242	1221	0.10
23	A"	1170	1150	0.80
24	A"	878	864	2.13
25	A"	754	742	2.60
26	A"	230	226	0.00
27	A"	133	131	2.24

Unscaled Zero Point Vibrational Energy (zpe) 20801.3 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 20458.1 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 PBEPBEultrafine/6-31G*

A	B	C
0.89921	0.12329	0.11557

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-0.791	0.000
C2	0.000	0.727	0.000
C3	-1.461	1.191	0.000
F4	1.469	-1.166	0.000
H5	-0.361	-1.226	0.897
H6	-0.361	-1.226	-0.897
H7	0.529	1.121	-0.887
H8	0.529	1.121	0.887
H9	-1.526	2.291	0.000
H10	-2.001	0.825	-0.891
H11	-2.001	0.825	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5227	2.5373	1.3970	1.1084	1.1084	2.1459	2.1459	3.4959	2.8142	2.8142
C2	1.5227		1.5331	2.3956	2.1791	2.1791	1.1053	1.1053	2.1858	2.1931	2.1931
C3	2.5373	1.5331		3.7602	2.8027	2.8027	2.1802	2.1802	1.1024	1.1046	1.1046
F4	1.3970	2.3956	3.7602		2.0392	2.0392	2.6260	2.6260	4.5741	4.0988	4.0988
H5	1.1084	2.1791	2.8027	2.0392		1.7936	3.0792	2.5100	3.8123	3.1770	2.6261
H6	1.1084	2.1791	2.8027	2.0392	1.7936		2.5100	3.0792	3.8123	2.6261	3.1770
H7	2.1459	1.1053	2.1802	2.6260	3.0792	2.5100		1.7736	2.5264	2.5479	3.1070
H8	2.1459	1.1053	2.1802	2.6260	2.5100	3.0792	1.7736		2.5264	3.1070	2.5479
H9	3.4959	2.1858	1.1024	4.5741	3.8123	3.8123	2.5264	2.5264		1.7806	1.7806
H10	2.8142	2.1931	1.1046	4.0988	3.1770	2.6261	2.5479	3.1070	1.7806		1.7826
H11	2.8142	2.1931	1.1046	4.0988	2.6261	3.1770	3.1070	2.5479	1.7806	1.7826

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	112.264	C1	C2	H7	108.444
C1	C2	H8	108.444	C2	C1	F4	110.198
C2	C1	H5	110.849	C2	C1	H6	110.849
C2	C3	H9	111.011	C2	C3	H10	111.458
C2	C3	H11	111.458	C3	C2	H7	110.398
C3	C2	H8	110.398	F4	C1	H5	108.420
F4	C1	H6	108.420	H5	C1	H6	108.019
H7	C2	H8	106.706	H9	C3	H10	107.565
H9	C3	H11	107.565	H10	C3	H11	107.586

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.011
2	C	-0.320
3	C	-0.498
4	F	-0.285
5	H	0.136
6	H	0.136
7	H	0.164
8	H	0.164
9	H	0.169
10	H	0.162
11	H	0.162

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

	x	y	z	Total
	-1.492	0.713	0.000	1.653
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.452	1.834	0.000
y	1.834	-25.578	0.000
z	0.000	0.000	-24.511

Traceless
	x	y	z
x	-2.407	1.834	0.000
y	1.834	0.403	0.000
z	0.000	0.000	2.004

Polar
3z²-r²	4.008
x²-y²	-1.874
xy	1.834
xz	0.000
yz	0.000

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

	x	y	z
x	5.279	-0.274	0.000
y	-0.274	5.282	0.000
z	0.000	0.000	4.845

<r²> (average value of r²) Å²

<r²>	104.188
(<r²>)^1/2	10.207

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-218.096277
Energy at 298.15K
HF Energy	-218.096277
Nuclear repulsion energy	129.710978

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3028	21.55
2	A	3061	3011	38.84
3	A	3021	2971	32.11
4	A	3001	2951	57.08
5	A	2988	2939	21.69
6	A	2976	2927	11.69
7	A	2953	2904	47.61
8	A	1496	1472	0.66
9	A	1493	1468	7.96
10	A	1477	1453	7.27
11	A	1456	1432	2.36
12	A	1404	1381	15.10
13	A	1382	1360	7.15
14	A	1350	1328	0.83
15	A	1277	1256	0.92
16	A	1243	1222	0.50
17	A	1155	1136	1.10
18	A	1103	1085	11.09
19	A	1073	1055	42.21
20	A	971	955	39.12
21	A	904	889	3.29
22	A	868	854	3.67
23	A	756	744	0.69
24	A	469	461	2.52
25	A	311	306	1.05
26	A	222	218	1.77
27	A	148	146	1.90

Unscaled Zero Point Vibrational Energy (zpe) 20818.7 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 20475.2 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 PBEPBEultrafine/6-31G*

A	B	C
0.47379	0.17053	0.14277

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.805	0.519	0.291
C2	-0.599	0.666	-0.279
C3	-1.524	-0.489	0.119
F4	1.387	-0.668	-0.170
H5	1.453	1.363	-0.014
H6	0.779	0.480	1.399
H7	-0.524	0.731	-1.380
H8	-1.010	1.634	0.067
H9	-2.521	-0.384	-0.340
H10	-1.094	-1.451	-0.206
H11	-1.658	-0.533	1.215

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5225	2.5433	1.4007	1.1070	1.1083	2.1462	2.1417	3.5033	2.7809	2.8331
C2	1.5225		1.5322	2.3953	2.1835	2.1794	1.1058	1.1069	2.1906	2.1749	2.1888
C3	2.5433	1.5322		2.9306	3.5085	2.8073	2.1760	2.1844	1.1026	1.1021	1.1048
F4	1.4007	2.3953	2.9306		2.0382	2.0366	2.6602	3.3321	3.9218	2.6019	3.3479
H5	1.1070	2.1835	3.5085	2.0382		1.7972	2.4854	2.4797	4.3531	3.8001	3.8452
H6	1.1083	2.1794	2.8073	2.0366	1.7972		3.0800	2.5114	3.8289	3.1323	2.6461
H7	2.1462	1.1058	2.1760	2.6602	2.4854	3.0800		1.7739	2.5120	2.5421	3.1012
H8	2.1417	1.1069	2.1844	3.3321	2.4797	2.5114	1.7739		2.5529	3.0973	2.5359
H9	3.5033	2.1906	1.1026	3.9218	4.3531	3.8289	2.5120	2.5529		1.7863	1.7843
H10	2.7809	2.1749	1.1021	2.6019	3.8001	3.1323	2.5421	3.0973	1.7863		1.7827
H11	2.8331	2.1888	1.1048	3.3479	3.8452	2.6461	3.1012	2.5359	1.7843	1.7827

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	112.735	C1	C2	H7	108.453
C1	C2	H8	108.037	C2	C1	F4	109.979
C2	C1	H5	111.300	C2	C1	H6	110.895
C2	C3	H9	111.446	C2	C3	H10	110.234
C2	C3	H11	111.173	C3	C2	H7	110.105
C3	C2	H8	110.699	F4	C1	H5	108.166
F4	C1	H6	107.957	H5	C1	H6	108.436
H7	C2	H8	106.587	H9	C3	H10	108.233
H9	C3	H11	107.861	H10	C3	H11	107.758

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.006
2	C	-0.319
3	C	-0.485
4	F	-0.284
5	H	0.140
6	H	0.137
7	H	0.164
8	H	0.150
9	H	0.160
10	H	0.176
11	H	0.156

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

	x	y	z	Total
	-0.816	1.242	0.370	1.531
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.415	1.441	0.522
y	1.441	-25.089	0.056
z	0.522	0.056	-24.612

Traceless
	x	y	z
x	-1.565	1.441	0.522
y	1.441	0.425	0.056
z	0.522	0.056	1.140

Polar
3z²-r²	2.280
x²-y²	-1.326
xy	1.441
xz	0.522
yz	0.056

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

	x	y	z
x	5.455	0.242	0.044
y	0.242	5.054	-0.021
z	0.044	-0.021	4.909

<r²> (average value of r²) Å²

<r²>	91.830
(<r²>)^1/2	9.583

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

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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