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 mPW1PW91/6-311+G(3df,2p)

	hartrees
Energy at 0K	-218.400389
Energy at 298.15K	-218.408215
HF Energy	-218.400389
Nuclear repulsion energy	128.489472

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 mPW1PW91/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3130	24.59
2	A'	3058	3058	42.32
3	A'	3048	3048	21.78
4	A'	3041	3041	16.74
5	A'	1520	1520	6.89
6	A'	1508	1508	3.51
7	A'	1495	1495	0.59
8	A'	1427	1427	13.96
9	A'	1415	1415	0.60
10	A'	1333	1333	0.82
11	A'	1145	1145	1.58
12	A'	1080	1080	108.62
13	A'	1051	1051	18.07
14	A'	908	908	8.14
15	A'	454	454	6.51
16	A'	266	266	3.20
17	A"	3122	3122	64.05
18	A"	3100	3100	5.84
19	A"	3078	3078	5.87
20	A"	1503	1503	7.96
21	A"	1319	1319	0.02
22	A"	1274	1274	0.63
23	A"	1194	1194	0.93
24	A"	895	895	1.17
25	A"	763	763	2.38
26	A"	229	229	0.00
27	A"	124	124	3.23

Unscaled Zero Point Vibrational Energy (zpe) 21240.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21240.3 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 mPW1PW91/6-311+G(3df,2p)

A	B	C
0.91669	0.12576	0.11786

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

Geometric Data calculated at mPW1PW91/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.127	-0.775	0.000
C2	0.000	0.728	0.000
C3	-1.457	1.164	0.000
F4	1.459	-1.151	0.000
H5	-0.337	-1.213	0.887
H6	-0.337	-1.213	-0.887
H7	0.515	1.124	-0.877
H8	0.515	1.124	0.877
H9	-1.540	2.250	0.000
H10	-1.984	0.794	-0.881
H11	-1.984	0.794	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5082	2.5040	1.3841	1.0930	1.0930	2.1276	2.1276	3.4539	2.7741	2.7741
C2	1.5082		1.5213	2.3788	2.1607	2.1607	1.0918	1.0918	2.1653	2.1721	2.1721
C3	2.5040	1.5213		3.7235	2.7738	2.7738	2.1594	2.1594	1.0891	1.0912	1.0912
F4	1.3841	2.3788	3.7235		2.0042	2.0042	2.6144	2.6144	4.5344	4.0516	4.0516
H5	1.0930	2.1607	2.7738	2.0042		1.7749	3.0500	2.4878	3.7721	3.1416	2.5967
H6	1.0930	2.1607	2.7738	2.0042	1.7749		2.4878	3.0500	3.7721	2.5967	3.1416
H7	2.1276	1.0918	2.1594	2.6144	3.0500	2.4878		1.7543	2.5024	2.5216	3.0740
H8	2.1276	1.0918	2.1594	2.6144	2.4878	3.0500	1.7543		2.5024	3.0740	2.5216
H9	3.4539	2.1653	1.0891	4.5344	3.7721	3.7721	2.5024	2.5024		1.7589	1.7589
H10	2.7741	2.1721	1.0912	4.0516	3.1416	2.5967	2.5216	3.0740	1.7589		1.7618
H11	2.7741	2.1721	1.0912	4.0516	2.5967	3.1416	3.0740	2.5216	1.7589	1.7618

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	111.490	C1	C2	H7	108.775
C1	C2	H8	108.775	C2	C1	F4	110.582
C2	C1	H5	111.328	C2	C1	H6	111.328
C2	C3	H9	111.013	C2	C3	H10	111.435
C2	C3	H11	111.435	C3	C2	H7	110.382
C3	C2	H8	110.382	F4	C1	H5	107.432
F4	C1	H6	107.432	H5	C1	H6	108.572
H7	C2	H8	106.907	H9	C3	H10	107.551
H9	C3	H11	107.551	H10	C3	H11	107.662

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.189
2	C	-0.215
3	C	-0.398
4	F	-0.466
5	H	0.124
6	H	0.124
7	H	0.125
8	H	0.125
9	H	0.119
10	H	0.136
11	H	0.136

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

	x	y	z	Total
	-1.813	0.851	0.000	2.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.604	2.271	0.000
y	2.271	-25.898	0.000
z	0.000	0.000	-24.632

Traceless
	x	y	z
x	-3.339	2.271	0.000
y	2.271	0.720	0.000
z	0.000	0.000	2.619

Polar
3z²-r²	5.237
x²-y²	-2.706
xy	2.271
xz	0.000
yz	0.000

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

	x	y	z
x	6.271	-0.417	0.000
y	-0.417	6.091	0.000
z	0.000	0.000	5.403

<r²> (average value of r²) Å²

<r²>	102.774
(<r²>)^1/2	10.138

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at mPW1PW91/6-311+G(3df,2p)

	hartrees
Energy at 0K	-218.400575
Energy at 298.15K
HF Energy	-218.400575
Nuclear repulsion energy	130.709361

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 mPW1PW91/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3136	20.91
2	A	3122	3122	40.71
3	A	3101	3101	38.32
4	A	3083	3083	15.22
5	A	3051	3051	17.62
6	A	3048	3048	36.03
7	A	3043	3043	16.96
8	A	1513	1513	2.89
9	A	1508	1508	9.48
10	A	1496	1496	6.91
11	A	1475	1475	3.63
12	A	1425	1425	8.94
13	A	1411	1411	4.72
14	A	1380	1380	0.12
15	A	1305	1305	1.84
16	A	1280	1280	1.54
17	A	1179	1179	1.07
18	A	1130	1130	13.68
19	A	1100	1100	53.75
20	A	989	989	49.90
21	A	922	922	3.01
22	A	885	885	3.96
23	A	768	768	0.75
24	A	479	479	4.07
25	A	315	315	1.21
26	A	212	212	1.43
27	A	141	141	2.32

Unscaled Zero Point Vibrational Energy (zpe) 21247.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21247.0 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 mPW1PW91/6-311+G(3df,2p)

A	B	C
0.49252	0.16946	0.14372

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

Geometric Data calculated at mPW1PW91/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	0.505	0.301
C2	-0.591	0.647	-0.285
C3	-1.532	-0.478	0.117
F4	1.402	-0.647	-0.172
H5	1.431	1.346	0.026
H6	0.756	0.427	1.390
H7	-0.506	0.703	-1.373
H8	-0.988	1.611	0.046
H9	-2.518	-0.343	-0.326
H10	-1.147	-1.443	-0.209
H11	-1.656	-0.517	1.201

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5078	2.5286	1.3873	1.0917	1.0931	2.1263	2.1098	3.4726	2.7944	2.8005
C2	1.5078		1.5204	2.3792	2.1616	2.1613	1.0924	1.0938	2.1664	2.1639	2.1673
C3	2.5286	1.5204		2.9528	3.4798	2.7702	2.1603	2.1595	1.0896	1.0892	1.0915
F4	1.3873	2.3792	2.9528		2.0032	2.0032	2.6275	3.2951	3.9347	2.6703	3.3549
H5	1.0917	2.1616	3.4798	2.0032		1.7779	2.4737	2.4327	4.3086	3.8047	3.7918
H6	1.0931	2.1613	2.7702	2.0032	1.7779		3.0503	2.4998	3.7759	3.1106	2.5973
H7	2.1263	1.0924	2.1603	2.6275	2.4737	3.0503		1.7524	2.4975	2.5239	3.0716
H8	2.1098	1.0938	2.1595	3.2951	2.4327	2.4998	1.7524		2.5091	3.0687	2.5113
H9	3.4726	2.1664	1.0896	3.9347	4.3086	3.7759	2.4975	2.5091		1.7621	1.7618
H10	2.7944	2.1639	1.0892	2.6703	3.8047	3.1106	2.5239	3.0687	1.7621		1.7622
H11	2.8005	2.1673	1.0915	3.3549	3.7918	2.5973	3.0716	2.5113	1.7618	1.7622

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	113.233	C1	C2	H7	108.667
C1	C2	H8	107.309	C2	C1	F4	110.461
C2	C1	H5	111.507	C2	C1	H6	111.406
C2	C3	H9	111.125	C2	C3	H10	110.955
C2	C3	H11	111.088	C3	C2	H7	110.472
C3	C2	H8	110.329	F4	C1	H5	107.216
F4	C1	H6	107.133	H5	C1	H6	108.931
H7	C2	H8	106.564	H9	C3	H10	107.947
H9	C3	H11	107.753	H10	C3	H11	107.822

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.212
2	C	-0.219
3	C	-0.423
4	F	-0.447
5	H	0.107
6	H	0.122
7	H	0.134
8	H	0.123
9	H	0.115
10	H	0.143
11	H	0.134

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

	x	y	z	Total
	-1.062	1.480	0.479	1.884
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.104	1.795	0.736
y	1.795	-25.538	-0.063
z	0.736	-0.063	-24.823

Traceless
	x	y	z
x	-1.923	1.795	0.736
y	1.795	0.425	-0.063
z	0.736	-0.063	1.498

Polar
3z²-r²	2.996
x²-y²	-1.565
xy	1.795
xz	0.736
yz	-0.063

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

	x	y	z
x	6.342	0.237	0.056
y	0.237	5.866	-0.033
z	0.056	-0.033	5.566

<r²> (average value of r²) Å²

<r²>	91.515
(<r²>)^1/2	9.566

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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: mPW1PW91/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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