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 wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-218.317554
Energy at 298.15K	-218.325417
HF Energy	-218.317554
Nuclear repulsion energy

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3000	23.62
2	A'	3068	2923	26.99
3	A'	3052	2907	31.82
4	A'	3039	2895	34.49
5	A'	1507	1436	3.09
6	A'	1495	1424	4.76
7	A'	1481	1410	1.34
8	A'	1442	1373	14.96
9	A'	1407	1340	2.82
10	A'	1329	1266	1.82
11	A'	1145	1091	1.93
12	A'	1094	1042	97.07
13	A'	1061	1011	15.23
14	A'	909	866	9.13
15	A'	455	434	6.33
16	A'	272	259	3.09
17	A"	3136	2988	64.98
18	A"	3115	2968	6.40
19	A"	3088	2941	21.87
20	A"	1479	1408	7.64
21	A"	1317	1255	0.00
22	A"	1271	1210	0.87
23	A"	1192	1136	1.31
24	A"	897	854	1.91
25	A"	779	742	2.27
26	A"	232	221	0.00
27	A"	136	130	2.92

Unscaled Zero Point Vibrational Energy (zpe) 21272.3 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 20264.0 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 wB97X-D/cc-pVDZ

A	B	C
0.90509	0.12491	0.11706

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.128	-0.782	0.000
C2	0.000	0.728	0.000
C3	-1.460	1.171	0.000
F4	1.464	-1.153	0.000
H5	-0.348	-1.219	0.895
H6	-0.348	-1.219	-0.895
H7	0.522	1.126	-0.885
H8	0.522	1.126	0.885
H9	-1.541	2.267	0.000
H10	-1.993	0.798	-0.889
H11	-1.993	0.798	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5147	2.5169	1.3864	1.1038	1.1038	2.1393	2.1393	3.4759	2.7898	2.7898
C2	1.5147		1.5261	2.3831	2.1707	2.1707	1.1019	1.1019	2.1785	2.1835	2.1835
C3	2.5169	1.5261		3.7349	2.7841	2.7841	2.1714	2.1714	1.0993	1.1019	1.1019
F4	1.3864	2.3831	3.7349		2.0215	2.0215	2.6195	2.6195	4.5527	4.0674	4.0674
H5	1.1038	2.1707	2.7841	2.0215		1.7895	3.0697	2.5010	3.7922	3.1556	2.6027
H6	1.1038	2.1707	2.7841	2.0215	1.7895		2.5010	3.0697	3.7922	2.6027	3.1556
H7	2.1393	1.1019	2.1714	2.6195	3.0697	2.5010		1.7701	2.5187	2.5362	3.0953
H8	2.1393	1.1019	2.1714	2.6195	2.5010	3.0697	1.7701		2.5187	3.0953	2.5362
H9	3.4759	2.1785	1.0993	4.5527	3.7922	3.7922	2.5187	2.5187		1.7762	1.7762
H10	2.7898	2.1835	1.1019	4.0674	3.1556	2.6027	2.5362	3.0953	1.7762		1.7789
H11	2.7898	2.1835	1.1019	4.0674	2.6027	3.1556	3.0953	2.5362	1.7762	1.7789

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	111.729	C1	C2	H7	108.657
C1	C2	H8	108.657	C2	C1	F4	110.376
C2	C1	H5	111.019	C2	C1	H6	111.019
C2	C3	H9	111.113	C2	C3	H10	111.352
C2	C3	H11	111.352	C3	C2	H7	110.391
C3	C2	H8	110.391	F4	C1	H5	107.999
F4	C1	H6	107.999	H5	C1	H6	108.315
H7	C2	H8	106.869	H9	C3	H10	107.593
H9	C3	H11	107.593	H10	C3	H11	107.651

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.210
2	C	-0.128
3	C	-0.105
4	F	-0.260
5	H	0.029
6	H	0.029
7	H	0.045
8	H	0.045
9	H	0.048
10	H	0.043
11	H	0.043

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

	x	y	z	Total
	-1.674	0.748	0.000	1.834
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.914	2.083	0.000
y	2.083	-25.644	0.000
z	0.000	0.000	-24.453

Traceless
	x	y	z
x	-2.866	2.083	0.000
y	2.083	0.540	0.000
z	0.000	0.000	2.326

Polar
3z²-r²	4.652
x²-y²	-2.271
xy	2.083
xz	0.000
yz	0.000

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

	x	y	z
x	5.354	-0.242	0.000
y	-0.242	5.319	0.000
z	0.000	0.000	4.875

<r²> (average value of r²) Å²

<r²>	103.223
(<r²>)^1/2	10.160

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-218.318133
Energy at 298.15K
HF Energy	-218.318133
Nuclear repulsion energy	130.252276

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3005	18.81
2	A	3139	2990	38.02
3	A	3109	2961	47.76
4	A	3097	2951	20.66
5	A	3056	2911	9.04
6	A	3053	2908	37.89
7	A	3043	2899	39.17
8	A	1497	1426	1.44
9	A	1488	1417	9.61
10	A	1479	1409	6.02
11	A	1458	1389	2.69
12	A	1422	1354	13.64
13	A	1414	1347	3.74
14	A	1371	1306	1.56
15	A	1303	1241	1.29
16	A	1268	1208	1.50
17	A	1175	1119	1.46
18	A	1130	1076	13.79
19	A	1110	1057	47.76
20	A	996	949	45.34
21	A	926	882	3.62
22	A	892	850	4.40
23	A	774	738	0.67
24	A	485	462	3.73
25	A	324	309	1.04
26	A	231	220	1.95
27	A	143	136	2.37

Unscaled Zero Point Vibrational Energy (zpe) 21267.8 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 20259.7 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 wB97X-D/cc-pVDZ

A	B	C
0.48208	0.17070	0.14366

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.800	0.511	0.295
C2	-0.594	0.658	-0.280
C3	-1.525	-0.483	0.118
F4	1.389	-0.659	-0.171
H5	1.447	1.354	0.000
H6	0.771	0.454	1.397
H7	-0.515	0.721	-1.378
H8	-1.000	1.626	0.062
H9	-2.517	-0.368	-0.343
H10	-1.106	-1.448	-0.204
H11	-1.661	-0.523	1.211

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5148	2.5344	1.3907	1.1022	1.1039	2.1377	2.1292	3.4897	2.7786	2.8217
C2	1.5148		1.5257	2.3831	2.1744	2.1721	1.1026	1.1036	2.1802	2.1691	2.1807
C3	2.5344	1.5257		2.9329	3.4954	2.7901	2.1697	2.1740	1.0997	1.0995	1.1020
F4	1.3907	2.3831	2.9329		2.0209	2.0192	2.6428	3.3136	3.9200	2.6170	3.3505
H5	1.1022	2.1744	3.4954	2.0209		1.7932	2.4797	2.4625	4.3349	3.7960	3.8265
H6	1.1039	2.1721	2.7901	2.0192	1.7932		3.0699	2.5079	3.8093	3.1151	2.6272
H7	2.1377	1.1026	2.1697	2.6428	2.4797	3.0699		1.7692	2.5031	2.5363	3.0922
H8	2.1292	1.1036	2.1740	3.3136	2.4625	2.5079	1.7692		2.5376	3.0870	2.5241
H9	3.4897	2.1802	1.0997	3.9200	4.3349	3.8093	2.5031	2.5376		1.7818	1.7804
H10	2.7786	2.1691	1.0995	2.6170	3.7960	3.1151	2.5363	3.0870	1.7818		1.7787
H11	2.8217	2.1807	1.1020	3.3505	3.8265	2.6272	3.0922	2.5241	1.7804	1.7787

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	112.929	C1	C2	H7	108.489
C1	C2	H8	107.782	C2	C1	F4	110.140
C2	C1	H5	111.399	C2	C1	H6	111.112
C2	C3	H9	111.250	C2	C3	H10	110.376
C2	C3	H11	111.151	C3	C2	H7	110.246
C3	C2	H8	110.527	F4	C1	H5	107.766
F4	C1	H6	107.534	H5	C1	H6	108.751
H7	C2	H8	106.632	H9	C3	H10	108.229
H9	C3	H11	107.920	H10	C3	H11	107.784

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.206
2	C	-0.135
3	C	-0.085
4	F	-0.262
5	H	0.033
6	H	0.030
7	H	0.046
8	H	0.034
9	H	0.041
10	H	0.056
11	H	0.038

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

	x	y	z	Total
	-0.911	1.398	0.447	1.728
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.640	1.669	0.618
y	1.669	-25.183	0.041
z	0.618	0.041	-24.584

Traceless
	x	y	z
x	-1.757	1.669	0.618
y	1.669	0.430	0.041
z	0.618	0.041	1.327

Polar
3z²-r²	2.655
x²-y²	-1.458
xy	1.669
xz	0.618
yz	0.041

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

	x	y	z
x	5.465	0.264	0.057
y	0.264	5.115	-0.042
z	0.057	-0.042	4.965

<r²> (average value of r²) Å²

<r²>	91.439
(<r²>)^1/2	9.562

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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