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 B3LYP/3-21G

	hartrees
Energy at 0K	-217.187683
Energy at 298.15K	-217.195541
HF Energy	-217.187683
Nuclear repulsion energy	126.846111

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3013	26.20
2	A'	3069	2962	25.27
3	A'	3050	2943	20.02
4	A'	3032	2926	30.78
5	A'	1588	1532	2.02
6	A'	1570	1515	6.04
7	A'	1558	1503	2.08
8	A'	1473	1421	16.78
9	A'	1449	1398	3.83
10	A'	1368	1320	0.19
11	A'	1152	1112	0.91
12	A'	1064	1027	55.44
13	A'	1020	984	1.80
14	A'	906	874	12.55
15	A'	438	423	4.75
16	A'	257	248	3.99
17	A"	3124	3014	65.95
18	A"	3095	2987	0.01
19	A"	3064	2956	30.05
20	A"	1571	1515	10.15
21	A"	1362	1314	0.61
22	A"	1298	1252	0.01
23	A"	1208	1166	0.29
24	A"	935	903	2.42
25	A"	796	768	3.64
26	A"	240	231	0.00
27	A"	138	133	3.03

Unscaled Zero Point Vibrational Energy (zpe) 21472.8 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 20719.1 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 B3LYP/3-21G

A	B	C
0.89278	0.12267	0.11484

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.114	-0.791	0.000
C2	0.000	0.732	0.000
C3	-1.474	1.182	0.000
F4	1.489	-1.161	0.000
H5	-0.374	-1.207	0.890
H6	-0.374	-1.207	-0.890
H7	0.518	1.119	-0.884
H8	0.518	1.119	0.884
H9	-1.545	2.274	0.000
H10	-1.996	0.807	-0.888
H11	-1.996	0.807	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5266	2.5323	1.4238	1.0973	1.0973	2.1432	2.1432	3.4851	2.7920	2.7920
C2	1.5266		1.5408	2.4083	2.1655	2.1655	1.0956	1.0956	2.1831	2.1859	2.1859
C3	2.5323	1.5408		3.7771	2.7761	2.7761	2.1801	2.1801	1.0944	1.0963	1.0963
F4	1.4238	2.4083	3.7771		2.0655	2.0655	2.6314	2.6314	4.5832	4.0998	4.0998
H5	1.0973	2.1655	2.7761	2.0655		1.7805	3.0585	2.4915	3.7787	3.1382	2.5857
H6	1.0973	2.1655	2.7761	2.0655	1.7805		2.4915	3.0585	3.7787	2.5857	3.1382
H7	2.1432	1.0956	2.1801	2.6314	3.0585	2.4915		1.7677	2.5243	2.5336	3.0918
H8	2.1432	1.0956	2.1801	2.6314	2.4915	3.0585	1.7677		2.5243	3.0918	2.5336
H9	3.4851	2.1831	1.0944	4.5832	3.7787	3.7787	2.5243	2.5243		1.7729	1.7729
H10	2.7920	2.1859	1.0963	4.0998	3.1382	2.5857	2.5336	3.0918	1.7729		1.7762
H11	2.7920	2.1859	1.0963	4.0998	2.5857	3.1382	3.0918	2.5336	1.7729	1.7762

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	111.289	C1	C2	H7	108.513
C1	C2	H8	108.513	C2	C1	F4	109.374
C2	C1	H5	110.159	C2	C1	H6	110.159
C2	C3	H9	110.742	C2	C3	H10	110.842
C2	C3	H11	110.842	C3	C2	H7	110.431
C3	C2	H8	110.431	F4	C1	H5	109.343
F4	C1	H6	109.343	H5	C1	H6	108.441
H7	C2	H8	107.554	H9	C3	H10	108.052
H9	C3	H11	108.052	H10	C3	H11	108.200

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.043
2	C	-0.439
3	C	-0.568
4	F	-0.305
5	H	0.179
6	H	0.179
7	H	0.207
8	H	0.207
9	H	0.202
10	H	0.191
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
	-1.743	0.742	0.000	1.894
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.937	2.172	0.000
y	2.172	-25.703	0.000
z	0.000	0.000	-24.564

Traceless
	x	y	z
x	-2.803	2.172	0.000
y	2.172	0.547	0.000
z	0.000	0.000	2.256

Polar
3z²-r²	4.512
x²-y²	-2.234
xy	2.172
xz	0.000
yz	0.000

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

	x	y	z
x	4.803	-0.241	0.000
y	-0.241	4.684	0.000
z	0.000	0.000	4.372

<r²> (average value of r²) Å²

<r²>	104.611
(<r²>)^1/2	10.228

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-217.189128
Energy at 298.15K
HF Energy	-217.189128
Nuclear repulsion energy	130.056443

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3037	16.57
2	A	3124	3014	45.67
3	A	3101	2992	16.56
4	A	3082	2974	52.72
5	A	3061	2953	5.93
6	A	3057	2950	17.92
7	A	3040	2933	41.41
8	A	1583	1527	9.21
9	A	1581	1526	0.60
10	A	1560	1506	8.08
11	A	1542	1488	3.51
12	A	1465	1413	10.18
13	A	1442	1391	11.35
14	A	1415	1366	0.76
15	A	1338	1291	0.44
16	A	1290	1245	0.18
17	A	1196	1154	0.62
18	A	1138	1098	8.61
19	A	1070	1032	24.79
20	A	999	964	27.34
21	A	953	919	7.58
22	A	873	842	3.86
23	A	796	768	1.81
24	A	486	469	2.14
25	A	313	302	2.48
26	A	253	244	3.27
27	A	165	159	2.70

Unscaled Zero Point Vibrational Energy (zpe) 21534.6 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 20778.7 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 B3LYP/3-21G

A	B	C
0.44804	0.18031	0.14620

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.805	0.553	0.278
C2	-0.614	0.702	-0.271
C3	-1.468	-0.519	0.123
F4	1.335	-0.698	-0.165
H5	1.454	1.363	-0.076
H6	0.791	0.562	1.374
H7	-0.562	0.778	-1.363
H8	-1.048	1.633	0.112
H9	-2.442	-0.505	-0.375
H10	-0.925	-1.422	-0.170
H11	-1.629	-0.548	1.207

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5285	2.5183	1.4289	1.0961	1.0969	2.1474	2.1509	3.4773	2.6635	2.8288
C2	1.5285		1.5416	2.4017	2.1797	2.1675	1.0961	1.0959	2.1935	2.1491	2.1856
C3	2.5183	1.5416		2.8231	3.4815	2.7997	2.1706	2.1930	1.0940	1.0931	1.0964
F4	1.4289	2.4017	2.8231		2.0659	2.0628	2.6853	3.3445	3.7878	2.3728	3.2695
H5	1.0961	2.1797	3.4815	2.0659		1.7844	2.4624	2.5235	4.3313	3.6637	3.8475
H6	1.0969	2.1675	2.7997	2.0628	1.7844		3.0609	2.4735	3.8275	3.0438	2.6677
H7	2.1474	1.0961	2.1706	2.6853	2.4624	3.0609		1.7727	2.4817	2.5290	3.0824
H8	2.1509	1.0959	2.1930	3.3445	2.5235	2.4735	1.7727		2.5985	3.0703	2.5086
H9	3.4773	2.1935	1.0940	3.7878	4.3313	3.8275	2.4817	2.5985		1.7848	1.7787
H10	2.6635	2.1491	1.0931	2.3728	3.6637	3.0438	2.5290	3.0703	1.7848		1.7760
H11	2.8288	2.1856	1.0964	3.2695	3.8475	2.6677	3.0824	2.5086	1.7787	1.7760

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	110.219	C1	C2	H7	108.682
C1	C2	H8	108.964	C2	C1	F4	108.553
C2	C1	H5	111.225	C2	C1	H6	110.210
C2	C3	H9	111.531	C2	C3	H10	108.102
C2	C3	H11	110.762	C3	C2	H7	109.594
C3	C2	H8	111.377	F4	C1	H5	109.095
F4	C1	H6	108.801	H5	C1	H6	108.915
H7	C2	H8	107.936	H9	C3	H10	109.379
H9	C3	H11	108.594	H10	C3	H11	108.416

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.052
2	C	-0.440
3	C	-0.553
4	F	-0.300
5	H	0.185
6	H	0.182
7	H	0.206
8	H	0.190
9	H	0.189
10	H	0.209
11	H	0.184

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

	x	y	z	Total
	-0.743	1.496	0.438	1.727
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.502	1.807	0.587
y	1.807	-25.259	0.063
z	0.587	0.063	-24.626

Traceless
	x	y	z
x	-1.559	1.807	0.587
y	1.807	0.305	0.063
z	0.587	0.063	1.254

Polar
3z²-r²	2.508
x²-y²	-1.243
xy	1.807
xz	0.587
yz	0.063

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

	x	y	z
x	4.831	0.220	0.015
y	0.220	4.586	0.008
z	0.015	0.008	4.422

<r²> (average value of r²) Å²

<r²>	90.093
(<r²>)^1/2	9.492

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

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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