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 B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-218.379489
Energy at 298.15K	-218.387312
HF Energy	-218.379489
Nuclear repulsion energy	127.460514

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 B3LYPultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3015	27.33
2	A'	3034	2943	34.88
3	A'	3027	2936	27.17
4	A'	3011	2920	32.26
5	A'	1494	1449	2.75
6	A'	1481	1437	3.07
7	A'	1467	1423	0.65
8	A'	1421	1378	14.56
9	A'	1400	1358	0.78
10	A'	1322	1282	3.31
11	A'	1134	1100	1.55
12	A'	1069	1037	81.67
13	A'	1042	1011	26.19
14	A'	900	873	8.46
15	A'	447	434	6.06
16	A'	265	257	2.95
17	A"	3098	3005	73.36
18	A"	3074	2982	13.35
19	A"	3049	2958	16.01
20	A"	1472	1428	6.30
21	A"	1305	1266	0.02
22	A"	1256	1218	0.54
23	A"	1181	1145	1.42
24	A"	890	863	1.82
25	A"	771	748	2.05
26	A"	236	229	0.00
27	A"	130	126	2.76

Unscaled Zero Point Vibrational Energy (zpe) 21042.1 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 20410.8 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.90293	0.12382	0.11608

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-0.788	0.000
C2	0.000	0.726	0.000
C3	-1.459	1.187	0.000
F4	1.466	-1.163	0.000
H5	-0.353	-1.227	0.896
H6	-0.353	-1.227	-0.896
H7	0.528	1.120	-0.885
H8	0.528	1.120	0.885
H9	-1.527	2.286	0.000
H10	-1.999	0.822	-0.890
H11	-1.999	0.822	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5182	2.5300	1.3944	1.1055	1.1055	2.1416	2.1416	3.4881	2.8079	2.8079
C2	1.5182		1.5302	2.3905	2.1770	2.1770	1.1038	1.1038	2.1829	2.1904	2.1904
C3	2.5300	1.5302		3.7518	2.8021	2.8021	2.1766	2.1766	1.1010	1.1034	1.1034
F4	1.3944	2.3905	3.7518		2.0287	2.0287	2.6217	2.6217	4.5660	4.0909	4.0909
H5	1.1055	2.1770	2.8021	2.0287		1.7917	3.0752	2.5068	3.8103	3.1771	2.6277
H6	1.1055	2.1770	2.8021	2.0287	1.7917		2.5068	3.0752	3.8103	2.6277	3.1771
H7	2.1416	1.1038	2.1766	2.6217	3.0752	2.5068		1.7708	2.5231	2.5449	3.1030
H8	2.1416	1.1038	2.1766	2.6217	2.5068	3.0752	1.7708		2.5231	3.1030	2.5449
H9	3.4881	2.1829	1.1010	4.5660	3.8103	3.8103	2.5231	2.5231		1.7775	1.7775
H10	2.8079	2.1904	1.1034	4.0909	3.1771	2.6277	2.5449	3.1030	1.7775		1.7801
H11	2.8079	2.1904	1.1034	4.0909	2.6277	3.1771	3.1030	2.5449	1.7775	1.7801

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	112.188	C1	C2	H7	108.499
C1	C2	H8	108.499	C2	C1	F4	110.249
C2	C1	H5	111.174	C2	C1	H6	111.174
C2	C3	H9	111.071	C2	C3	H10	111.524
C2	C3	H11	111.524	C3	C2	H7	110.403
C3	C2	H8	110.403	F4	C1	H5	107.931
F4	C1	H6	107.931	H5	C1	H6	108.258
H7	C2	H8	106.667	H9	C3	H10	107.486
H9	C3	H11	107.486	H10	C3	H11	107.540

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.235
2	C	-0.065
3	C	-0.045
4	F	-0.255
5	H	0.010
6	H	0.010
7	H	0.020
8	H	0.020
9	H	0.024
10	H	0.023
11	H	0.023

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

	x	y	z	Total
	-1.628	0.741	0.000	1.789
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.036	2.040	0.000
y	2.040	-25.871	0.000
z	0.000	0.000	-24.705

Traceless
	x	y	z
x	-2.748	2.040	0.000
y	2.040	0.499	0.000
z	0.000	0.000	2.249

Polar
3z²-r²	4.497
x²-y²	-2.165
xy	2.040
xz	0.000
yz	0.000

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

	x	y	z
x	5.434	-0.269	0.000
y	-0.269	5.413	0.000
z	0.000	0.000	4.924

<r²> (average value of r²) Å²

<r²>	104.052
(<r²>)^1/2	10.201

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-218.380204
Energy at 298.15K
HF Energy	-218.380204
Nuclear repulsion energy	129.880678

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 B3LYPultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3027	21.83
2	A	3102	3009	43.81
3	A	3072	2980	55.73
4	A	3059	2967	22.62
5	A	3031	2940	18.65
6	A	3024	2934	28.43
7	A	3015	2925	35.05
8	A	1485	1440	0.53
9	A	1481	1437	7.66
10	A	1465	1421	5.47
11	A	1449	1405	1.73
12	A	1414	1372	13.75
13	A	1396	1354	3.72
14	A	1367	1326	1.74
15	A	1292	1253	0.88
16	A	1259	1221	1.22
17	A	1166	1131	1.46
18	A	1115	1082	9.19
19	A	1087	1054	44.37
20	A	978	949	48.10
21	A	916	889	3.57
22	A	879	852	4.43
23	A	770	747	0.63
24	A	478	464	3.57
25	A	317	307	1.14
26	A	223	216	1.81
27	A	147	142	2.29

Unscaled Zero Point Vibrational Energy (zpe) 21052.1 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 20420.5 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.47736	0.17026	0.14289

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.802	0.517	0.293
C2	-0.597	0.662	-0.279
C3	-1.527	-0.486	0.118
F4	1.389	-0.665	-0.170
H5	1.452	1.356	-0.010
H6	0.781	0.467	1.397
H7	-0.519	0.724	-1.379
H8	-1.004	1.631	0.063
H9	-2.518	-0.380	-0.350
H10	-1.099	-1.451	-0.196
H11	-1.672	-0.523	1.212

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5182	2.5415	1.3988	1.1039	1.1054	2.1409	2.1348	3.4986	2.7794	2.8365
C2	1.5182		1.5300	2.3912	2.1798	2.1785	1.1043	1.1053	2.1869	2.1734	2.1870
C3	2.5415	1.5300		2.9357	3.5046	2.8050	2.1729	2.1811	1.1012	1.1009	1.1036
F4	1.3988	2.3912	2.9357		2.0285	2.0268	2.6519	3.3251	3.9217	2.6096	3.3616
H5	1.1039	2.1798	3.5046	2.0285		1.7949	2.4815	2.4729	4.3464	3.7975	3.8449
H6	1.1054	2.1785	2.8050	2.0268	1.7949		3.0761	2.5146	3.8277	3.1221	2.6515
H7	2.1409	1.1043	2.1729	2.6519	2.4815	3.0761		1.7710	2.5050	2.5432	3.0978
H8	2.1348	1.1053	2.1811	3.3251	2.4729	2.5146	1.7710		2.5507	3.0939	2.5309
H9	3.4986	2.1869	1.1012	3.9217	4.3464	3.8277	2.5050	2.5507		1.7839	1.7817
H10	2.7794	2.1734	1.1009	2.6096	3.7975	3.1221	2.5432	3.0939	1.7839		1.7799
H11	2.8365	2.1870	1.1036	3.3616	3.8449	2.6515	3.0978	2.5309	1.7817	1.7799

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	112.976	C1	C2	H7	108.409
C1	C2	H8	107.879	C2	C1	F4	110.046
C2	C1	H5	111.491	C2	C1	H6	111.292
C2	C3	H9	111.389	C2	C3	H10	110.337
C2	C3	H11	111.258	C3	C2	H7	110.102
C3	C2	H8	110.683	F4	C1	H5	107.715
F4	C1	H6	107.481	H5	C1	H6	108.664
H7	C2	H8	106.548	H9	C3	H10	108.212
H9	C3	H11	107.813	H10	C3	H11	107.689

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.236
2	C	-0.072
3	C	-0.024
4	F	-0.257
5	H	0.010
6	H	0.010
7	H	0.021
8	H	0.008
9	H	0.018
10	H	0.033
11	H	0.018

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

	x	y	z	Total
	-0.886	1.369	0.427	1.686
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.824	1.614	0.593
y	1.614	-25.408	0.044
z	0.593	0.044	-24.830

Traceless
	x	y	z
x	-1.705	1.614	0.593
y	1.614	0.420	0.044
z	0.593	0.044	1.285

Polar
3z²-r²	2.571
x²-y²	-1.416
xy	1.614
xz	0.593
yz	0.044

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

	x	y	z
x	5.569	0.276	0.061
y	0.276	5.194	-0.040
z	0.061	-0.040	5.022

<r²> (average value of r²) Å²

<r²>	91.945
(<r²>)^1/2	9.589

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

using model chemistry: B3LYPultrafine/cc-pVDZ

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: B3LYPultrafine/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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