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 HF/3-21G*

	hartrees
Energy at 0K	-215.929579
Energy at 298.15K	-215.937614
HF Energy	-215.929579
Nuclear repulsion energy	127.816350

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	2949	34.10
2	A'	3238	2923	43.94
3	A'	3226	2911	5.61
4	A'	3196	2885	20.34
5	A'	1704	1538	1.01
6	A'	1675	1512	7.77
7	A'	1662	1500	2.31
8	A'	1585	1431	20.28
9	A'	1567	1414	5.15
10	A'	1477	1333	0.19
11	A'	1234	1113	2.54
12	A'	1152	1040	71.15
13	A'	1066	962	2.93
14	A'	957	864	12.46
15	A'	467	422	6.40
16	A'	282	254	5.94
17	A"	3291	2970	83.32
18	A"	3261	2943	1.15
19	A"	3241	2925	10.67
20	A"	1675	1512	10.28
21	A"	1463	1320	0.57
22	A"	1398	1261	0.33
23	A"	1303	1176	1.47
24	A"	1002	904	2.80
25	A"	844	762	2.68
26	A"	248	224	0.00
27	A"	145	131	4.93

Unscaled Zero Point Vibrational Energy (zpe) 22810.9 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 20589.1 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 HF/3-21G*

A	B	C
0.90520	0.12435	0.11636

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	-0.787	0.000
C2	0.000	0.729	0.000
C3	-1.475	1.166	0.000
F4	1.482	-1.144	0.000
H5	-0.344	-1.209	0.880
H6	-0.344	-1.209	-0.880
H7	0.509	1.116	-0.874
H8	0.509	1.116	0.874
H9	-1.554	2.246	0.000
H10	-1.989	0.793	-0.879
H11	-1.989	0.793	0.879

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5208	2.5210	1.4087	1.0805	1.0805	2.1305	2.1305	3.4642	2.7774	2.7774
C2	1.5208		1.5381	2.3881	2.1564	2.1564	1.0832	1.0832	2.1718	2.1758	2.1758
C3	2.5210	1.5381		3.7519	2.7741	2.7741	2.1685	2.1685	1.0830	1.0850	1.0850
F4	1.4087	2.3881	3.7519		2.0281	2.0281	2.6110	2.6110	4.5506	4.0708	4.0708
H5	1.0805	2.1564	2.7741	2.0281		1.7603	3.0354	2.4772	3.7656	3.1320	2.5912
H6	1.0805	2.1564	2.7741	2.0281	1.7603		2.4772	3.0354	3.7656	2.5912	3.1320
H7	2.1305	1.0832	2.1685	2.6110	3.0354	2.4772		1.7480	2.5096	2.5195	3.0694
H8	2.1305	1.0832	2.1685	2.6110	2.4772	3.0354	1.7480		2.5096	3.0694	2.5195
H9	3.4642	2.1718	1.0830	4.5506	3.7656	3.7656	2.5096	2.5096		1.7537	1.7537
H10	2.7774	2.1758	1.0850	4.0708	3.1320	2.5912	2.5195	3.0694	1.7537		1.7582
H11	2.7774	2.1758	1.0850	4.0708	2.5912	3.1320	3.0694	2.5195	1.7537	1.7582

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	111.008	C1	C2	H7	108.637
C1	C2	H8	108.637	C2	C1	F4	109.157
C2	C1	H5	110.851	C2	C1	H6	110.851
C2	C3	H9	110.712	C2	C3	H10	110.911
C2	C3	H11	110.911	C3	C2	H7	110.439
C3	C2	H8	110.439	F4	C1	H5	108.411
F4	C1	H6	108.411	H5	C1	H6	109.091
H7	C2	H8	107.584	H9	C3	H10	107.976
H9	C3	H11	107.976	H10	C3	H11	108.239

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.040
2	C	-0.504
3	C	-0.605
4	F	-0.413
5	H	0.197
6	H	0.197
7	H	0.231
8	H	0.231
9	H	0.219
10	H	0.204
11	H	0.204

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

	x	y	z	Total
	-2.172	0.851	0.000	2.333
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.127	2.759	0.000
y	2.759	-26.106	0.000
z	0.000	0.000	-24.737

Traceless
	x	y	z
x	-3.706	2.759	0.000
y	2.759	0.826	0.000
z	0.000	0.000	2.880

Polar
3z²-r²	5.760
x²-y²	-3.021
xy	2.759
xz	0.000
yz	0.000

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

	x	y	z
x	4.572	-0.183	0.000
y	-0.183	4.471	0.000
z	0.000	0.000	4.258

<r²> (average value of r²) Å²

<r²>	103.811
(<r²>)^1/2	10.189

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-215.930392
Energy at 298.15K
HF Energy	-215.930392
Nuclear repulsion energy	130.833576

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3294	2973	28.61	25.94	0.73	0.84
2	A	3287	2967	57.00	53.90	0.68	0.81
3	A	3264	2947	43.88	46.08	0.75	0.85
4	A	3252	2935	8.98	105.65	0.27	0.43
5	A	3238	2923	27.93	132.50	0.32	0.48
6	A	3219	2905	12.79	80.73	0.28	0.44
7	A	3203	2891	25.33	79.33	0.06	0.11
8	A	1700	1535	1.13	6.83	0.74	0.85
9	A	1682	1518	8.44	15.42	0.75	0.86
10	A	1668	1506	7.92	26.87	0.75	0.86
11	A	1647	1487	3.47	18.84	0.75	0.86
12	A	1580	1426	9.86	1.72	0.74	0.85
13	A	1560	1408	11.22	2.58	0.75	0.86
14	A	1524	1375	0.56	3.57	0.75	0.86
15	A	1438	1298	0.72	15.67	0.72	0.84
16	A	1393	1257	0.98	12.27	0.73	0.84
17	A	1288	1163	1.80	1.97	0.56	0.71
18	A	1229	1110	11.42	2.25	0.70	0.83
19	A	1146	1034	43.65	7.49	0.67	0.80
20	A	1070	966	21.35	4.11	0.73	0.85
21	A	1017	918	9.52	3.22	0.75	0.85
22	A	909	821	3.86	14.64	0.18	0.31
23	A	849	767	0.84	2.14	0.24	0.39
24	A	518	468	4.16	0.62	0.67	0.80
25	A	331	299	2.69	0.20	0.23	0.37
26	A	254	229	3.46	0.15	0.60	0.75
27	A	156	141	3.99	0.05	0.63	0.77

Unscaled Zero Point Vibrational Energy (zpe) 22858.1 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 20631.7 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 HF/3-21G*

A	B	C
0.46074	0.17934	0.14687

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

Geometric Data calculated at HF/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.805	0.539	0.285
C2	-0.602	0.693	-0.274
C3	-1.480	-0.507	0.122
F4	1.339	-0.686	-0.169
H5	1.455	1.335	-0.046
H6	0.788	0.517	1.365
H7	-0.543	0.760	-1.354
H8	-1.025	1.620	0.096
H9	-2.458	-0.444	-0.338
H10	-0.998	-1.420	-0.199
H11	-1.610	-0.548	1.198

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5216	2.5176	1.4117	1.0800	1.0803	2.1340	2.1336	3.4645	2.7067	2.8008
C2	1.5216		1.5383	2.3833	2.1672	2.1569	1.0836	1.0840	2.1779	2.1515	2.1734
C3	2.5176	1.5383		2.8392	3.4690	2.7817	2.1588	2.1744	1.0833	1.0814	1.0850
F4	1.4117	2.3833	2.8392		2.0281	2.0258	2.6533	3.3131	3.8090	2.4503	3.2532
H5	1.0800	2.1672	3.4690	2.0281		1.7621	2.4570	2.5011	4.3090	3.6928	3.8063
H6	1.0803	2.1569	2.7817	2.0258	1.7621		3.0378	2.4732	3.7902	3.0651	2.6293
H7	2.1340	1.0836	2.1588	2.6533	2.4570	3.0378		1.7533	2.4802	2.5091	3.0600
H8	2.1336	1.0840	2.1744	3.3131	2.5011	2.4732	1.7533		2.5493	3.0543	2.5009
H9	3.4645	2.1779	1.0833	3.8090	4.3090	3.7902	2.4802	2.5493		1.7620	1.7579
H10	2.7067	2.1515	1.0814	2.4503	3.6928	3.0651	2.5091	3.0543	1.7620		1.7574
H11	2.8008	2.1734	1.0850	3.2532	3.8063	2.6293	3.0600	2.5009	1.7579	1.7574

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	110.724	C1	C2	H7	108.829
C1	C2	H8	108.782	C2	C1	F4	108.623
C2	C1	H5	111.699	C2	C1	H6	110.842
C2	C3	H9	111.161	C2	C3	H10	109.181
C2	C3	H11	110.700	C3	C2	H7	109.627
C3	C2	H8	110.841	F4	C1	H5	108.231
F4	C1	H6	108.026	H5	C1	H6	109.312
H7	C2	H8	107.970	H9	C3	H10	108.978
H9	C3	H11	108.332	H10	C3	H11	108.430

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.027
2	C	-0.505
3	C	-0.588
4	F	-0.411
5	H	0.203
6	H	0.199
7	H	0.230
8	H	0.210
9	H	0.205
10	H	0.232
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
	-0.977	1.833	0.587	2.159
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.176	2.337	0.803
y	2.337	-25.636	0.035
z	0.803	0.035	-24.822

Traceless
	x	y	z
x	-1.947	2.337	0.803
y	2.337	0.362	0.035
z	0.803	0.035	1.584

Polar
3z²-r²	3.169
x²-y²	-1.539
xy	2.337
xz	0.803
yz	0.035

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

	x	y	z
x	4.594	0.200	0.006
y	0.200	4.390	-0.009
z	0.006	-0.009	4.292

<r²> (average value of r²) Å²

<r²>	89.964
(<r²>)^1/2	9.485

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

using model chemistry: HF/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: HF/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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