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 BLYP/6-311G**

	hartrees
Energy at 0K	-218.350193
Energy at 298.15K	-218.357904
HF Energy	-218.350193
Nuclear repulsion energy	126.509908

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3021	3009	34.95
2	A'	2960	2949	56.12
3	A'	2953	2941	14.22
4	A'	2938	2927	29.52
5	A'	1483	1477	4.47
6	A'	1469	1464	1.70
7	A'	1459	1454	0.53
8	A'	1390	1384	12.75
9	A'	1375	1369	0.80
10	A'	1300	1295	1.24
11	A'	1102	1098	0.82
12	A'	999	995	21.29
13	A'	973	969	85.14
14	A'	871	868	9.34
15	A'	431	430	6.27
16	A'	258	257	3.35
17	A"	3015	3003	96.69
18	A"	2992	2981	6.98
19	A"	2972	2960	9.16
20	A"	1468	1463	7.23
21	A"	1282	1277	0.08
22	A"	1231	1226	0.15
23	A"	1156	1152	1.32
24	A"	877	873	1.71
25	A"	757	754	1.97
26	A"	226	225	0.00
27	A"	118	118	2.95

Unscaled Zero Point Vibrational Energy (zpe) 20537.9 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 20457.8 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 BLYP/6-311G**

A	B	C
0.89722	0.12139	0.11384

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.113	-0.796	0.000
C2	0.000	0.728	0.000
C3	-1.467	1.209	0.000
F4	1.479	-1.180	0.000
H5	-0.352	-1.234	0.898
H6	-0.352	-1.234	-0.898
H7	0.528	1.117	-0.884
H8	0.528	1.117	0.884
H9	-1.519	2.306	0.000
H10	-2.008	0.850	-0.889
H11	-2.008	0.850	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5281	2.5522	1.4193	1.1021	1.1021	2.1477	2.1477	3.5050	2.8281	2.8281
C2	1.5281		1.5438	2.4146	2.1868	2.1868	1.1010	1.1010	2.1905	2.1997	2.1997
C3	2.5522	1.5438		3.7931	2.8315	2.8315	2.1844	2.1844	1.0986	1.1007	1.1007
F4	1.4193	2.4146	3.7931		2.0402	2.0402	2.6390	2.6390	4.5984	4.1322	4.1322
H5	1.1021	2.1868	2.8315	2.0402		1.7950	3.0790	2.5110	3.8345	3.2061	2.6624
H6	1.1021	2.1868	2.8315	2.0402	1.7950		2.5110	3.0790	3.8345	2.6624	3.2061
H7	2.1477	1.1010	2.1844	2.6390	3.0790	2.5110		1.7689	2.5275	2.5505	3.1063
H8	2.1477	1.1010	2.1844	2.6390	2.5110	3.0790	1.7689		2.5275	3.1063	2.5505
H9	3.5050	2.1905	1.0986	4.5984	3.8345	3.8345	2.5275	2.5275		1.7745	1.7745
H10	2.8281	2.1997	1.1007	4.1322	3.2061	2.6624	2.5505	3.1063	1.7745		1.7775
H11	2.8281	2.1997	1.1007	4.1322	2.6624	3.2061	3.1063	2.5505	1.7745	1.7775

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	112.366	C1	C2	H7	108.463
C1	C2	H8	108.463	C2	C1	F4	109.962
C2	C1	H5	111.468	C2	C1	H6	111.468
C2	C3	H9	110.859	C2	C3	H10	111.467
C2	C3	H11	111.467	C3	C2	H7	110.236
C3	C2	H8	110.236	F4	C1	H5	107.361
F4	C1	H6	107.361	H5	C1	H6	109.051
H7	C2	H8	106.899	H9	C3	H10	107.580
H9	C3	H11	107.580	H10	C3	H11	107.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.104
2	C	-0.249
3	C	-0.307
4	F	-0.272
5	H	0.089
6	H	0.089
7	H	0.113
8	H	0.113
9	H	0.112
10	H	0.103
11	H	0.103

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

	x	y	z	Total
	-1.716	0.773	0.000	1.882
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.662	2.163	0.000
y	2.163	-26.355	0.000
z	0.000	0.000	-25.079

Traceless
	x	y	z
x	-2.945	2.163	0.000
y	2.163	0.516	0.000
z	0.000	0.000	2.429

Polar
3z²-r²	4.859
x²-y²	-2.307
xy	2.163
xz	0.000
yz	0.000

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

	x	y	z
x	5.813	-0.350	0.000
y	-0.350	5.800	0.000
z	0.000	0.000	5.173

<r²> (average value of r²) Å²

<r²>	105.884
(<r²>)^1/2	10.290

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-218.350915
Energy at 298.15K
HF Energy	-218.350915
Nuclear repulsion energy	128.885853

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3032	3020	28.74
2	A	3015	3003	56.14
3	A	2993	2982	58.43
4	A	2974	2962	20.58
5	A	2957	2945	24.76
6	A	2945	2934	37.79
7	A	2939	2927	24.02
8	A	1476	1471	6.64
9	A	1471	1466	3.18
10	A	1460	1454	5.17
11	A	1439	1434	2.83
12	A	1387	1381	8.50
13	A	1367	1362	6.16
14	A	1345	1340	0.68
15	A	1267	1262	0.72
16	A	1232	1228	0.75
17	A	1141	1136	1.30
18	A	1084	1080	5.01
19	A	1026	1022	27.57
20	A	931	928	59.40
21	A	897	894	10.57
22	A	839	836	4.18
23	A	750	747	1.09
24	A	464	462	4.02
25	A	306	305	1.21
26	A	210	209	1.67
27	A	139	139	2.43

Unscaled Zero Point Vibrational Energy (zpe) 20542.6 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 20462.5 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 BLYP/6-311G**

A	B	C
0.47197	0.16652	0.13995

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.804	0.529	0.298
C2	-0.603	0.662	-0.284
C3	-1.544	-0.491	0.120
F4	1.412	-0.669	-0.169
H5	1.450	1.364	-0.013
H6	0.783	0.473	1.398
H7	-0.522	0.717	-1.382
H8	-1.014	1.630	0.051
H9	-2.531	-0.380	-0.351
H10	-1.123	-1.456	-0.190
H11	-1.691	-0.521	1.211

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5277	2.5657	1.4226	1.1009	1.1023	2.1478	2.1388	3.5167	2.8088	2.8568
C2	1.5277		1.5420	2.4174	2.1867	2.1876	1.1017	1.1037	2.1930	2.1828	2.1952
C3	2.5657	1.5420		2.9756	3.5248	2.8245	2.1811	2.1868	1.0990	1.0981	1.1009
F4	1.4226	2.4174	2.9756		2.0398	2.0391	2.6707	3.3492	3.9577	2.6542	3.3995
H5	1.1009	2.1867	3.5248	2.0398		1.7972	2.4867	2.4789	4.3599	3.8218	3.8628
H6	1.1023	2.1876	2.8245	2.0391	1.7972		3.0806	2.5256	3.8432	3.1427	2.6732
H7	2.1478	1.1017	2.1811	2.6707	2.4867	3.0806		1.7686	2.5103	2.5499	3.1015
H8	2.1388	1.1037	2.1868	3.3492	2.4789	2.5256	1.7686		2.5506	3.0971	2.5356
H9	3.5167	2.1930	1.0990	3.9577	4.3599	3.8432	2.5103	2.5506		1.7793	1.7785
H10	2.8088	2.1828	1.0981	2.6542	3.8218	3.1427	2.5499	3.0971	1.7793		1.7776
H11	2.8568	2.1952	1.1009	3.3995	3.8628	2.6732	3.1015	2.5356	1.7785	1.7776

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	113.404	C1	C2	H7	108.450
C1	C2	H8	107.646	C2	C1	F4	109.995
C2	C1	H5	111.558	C2	C1	H6	111.551
C2	C3	H9	111.158	C2	C3	H10	110.410
C2	C3	H11	111.225	C3	C2	H7	110.065
C3	C2	H8	110.393	F4	C1	H5	107.179
F4	C1	H6	107.044	H5	C1	H6	109.318
H7	C2	H8	106.623	H9	C3	H10	108.156
H9	C3	H11	107.887	H10	C3	H11	107.875

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.093
2	C	-0.247
3	C	-0.292
4	F	-0.275
5	H	0.098
6	H	0.091
7	H	0.113
8	H	0.099
9	H	0.105
10	H	0.117
11	H	0.098

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

	x	y	z	Total
	-0.938	1.447	0.451	1.782
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.386	1.715	0.625
y	1.715	-25.848	0.039
z	0.625	0.039	-25.241

Traceless
	x	y	z
x	-1.842	1.715	0.625
y	1.715	0.465	0.039
z	0.625	0.039	1.376

Polar
3z²-r²	2.752
x²-y²	-1.538
xy	1.715
xz	0.625
yz	0.039

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

	x	y	z
x	5.959	0.272	0.073
y	0.272	5.530	-0.037
z	0.073	-0.037	5.303

<r²> (average value of r²) Å²

<r²>	93.610
(<r²>)^1/2	9.675

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

using model chemistry: BLYP/6-311G**

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

using model chemistry: BLYP/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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