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 PBE1PBE/6-311G*

	hartrees
Energy at 0K	-218.178037
Energy at 298.15K	-218.185882
HF Energy	-218.178037
Nuclear repulsion energy	128.332818

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3006	31.78
2	A'	3065	2937	51.32
3	A'	3054	2927	33.38
4	A'	3049	2922	15.62
5	A'	1534	1471	6.06
6	A'	1521	1458	5.78
7	A'	1505	1443	0.26
8	A'	1450	1390	17.81
9	A'	1427	1368	4.33
10	A'	1342	1286	0.43
11	A'	1154	1107	2.19
12	A'	1091	1046	100.42
13	A'	1063	1019	14.12
14	A'	912	874	9.91
15	A'	456	437	6.62
16	A'	267	256	3.39
17	A"	3128	2998	94.13
18	A"	3107	2978	6.92
19	A"	3087	2959	7.70
20	A"	1518	1455	10.40
21	A"	1332	1277	0.09
22	A"	1284	1230	0.63
23	A"	1203	1153	1.41
24	A"	901	863	2.15
25	A"	770	738	2.40
26	A"	237	227	0.00
27	A"	128	123	3.16

Unscaled Zero Point Vibrational Energy (zpe) 21359.8 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 20473.4 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 PBE1PBE/6-311G*

A	B	C
0.91529	0.12547	0.11762

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-0.782	0.000
C2	0.000	0.722	0.000
C3	-1.453	1.176	0.000
F4	1.457	-1.153	0.000
H5	-0.344	-1.219	0.890
H6	-0.344	-1.219	-0.890
H7	0.524	1.114	-0.878
H8	0.524	1.114	0.878
H9	-1.526	2.265	0.000
H10	-1.988	0.812	-0.883
H11	-1.988	0.812	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5089	2.5127	1.3848	1.0961	1.0961	2.1276	2.1276	3.4648	2.7883	2.7883
C2	1.5089		1.5216	2.3752	2.1629	2.1629	1.0953	1.0953	2.1702	2.1768	2.1768
C3	2.5127	1.5216		3.7270	2.7849	2.7849	2.1636	2.1636	1.0923	1.0946	1.0946
F4	1.3848	2.3752	3.7270		2.0099	2.0099	2.6048	2.6048	4.5374	4.0632	4.0632
H5	1.0961	2.1629	2.7849	2.0099		1.7800	3.0535	2.4894	3.7856	3.1574	2.6129
H6	1.0961	2.1629	2.7849	2.0099	1.7800		2.4894	3.0535	3.7856	2.6129	3.1574
H7	2.1276	1.0953	2.1636	2.6048	3.0535	2.4894		1.7566	2.5096	2.5299	3.0824
H8	2.1276	1.0953	2.1636	2.6048	2.4894	3.0535	1.7566		2.5096	3.0824	2.5299
H9	3.4648	2.1702	1.0923	4.5374	3.7856	3.7856	2.5096	2.5096		1.7623	1.7623
H10	2.7883	2.1768	1.0946	4.0632	3.1574	2.6129	2.5299	3.0824	1.7623		1.7653
H11	2.7883	2.1768	1.0946	4.0632	2.6129	3.1574	3.0824	2.5299	1.7623	1.7653

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	112.021	C1	C2	H7	108.527
C1	C2	H8	108.527	C2	C1	F4	110.259
C2	C1	H5	111.275	C2	C1	H6	111.275
C2	C3	H9	111.188	C2	C3	H10	111.582
C2	C3	H11	111.582	C3	C2	H7	110.483
C3	C2	H8	110.483	F4	C1	H5	107.652
F4	C1	H6	107.652	H5	C1	H6	108.585
H7	C2	H8	106.621	H9	C3	H10	107.386
H9	C3	H11	107.386	H10	C3	H11	107.489

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.085
2	C	-0.503
3	C	-0.679
4	F	-0.275
5	H	0.197
6	H	0.197
7	H	0.231
8	H	0.231
9	H	0.237
10	H	0.225
11	H	0.225

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

	x	y	z	Total
	-1.724	0.766	0.000	1.886
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.376	2.186	0.000
y	2.186	-25.981	0.000
z	0.000	0.000	-24.607

Traceless
	x	y	z
x	-3.082	2.186	0.000
y	2.186	0.510	0.000
z	0.000	0.000	2.572

Polar
3z²-r²	5.144
x²-y²	-2.395
xy	2.186
xz	0.000
yz	0.000

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

	x	y	z
x	5.415	-0.248	0.000
y	-0.248	5.377	0.000
z	0.000	0.000	4.898

<r²> (average value of r²) Å²

<r²>	102.969
(<r²>)^1/2	10.147

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-218.178664
Energy at 298.15K
HF Energy	-218.178664
Nuclear repulsion energy	130.749145

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3015	27.35
2	A	3129	2999	55.47
3	A	3111	2982	52.42
4	A	3091	2963	19.94
5	A	3057	2930	18.54
6	A	3055	2929	44.46
7	A	3051	2924	24.27
8	A	1529	1465	2.59
9	A	1523	1460	11.44
10	A	1510	1447	8.92
11	A	1485	1423	4.28
12	A	1442	1383	12.90
13	A	1424	1365	6.41
14	A	1389	1331	0.68
15	A	1317	1262	1.72
16	A	1289	1236	1.32
17	A	1188	1139	1.40
18	A	1137	1089	12.84
19	A	1109	1063	51.07
20	A	996	955	47.20
21	A	928	890	3.54
22	A	894	857	4.32
23	A	774	741	0.69
24	A	483	463	3.96
25	A	319	305	1.15
26	A	222	213	1.73
27	A	145	139	2.46

Unscaled Zero Point Vibrational Energy (zpe) 21371.5 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 20484.5 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 PBE1PBE/6-311G*

A	B	C
0.48493	0.17209	0.14464

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.797	0.512	0.294
C2	-0.592	0.658	-0.278
C3	-1.519	-0.482	0.117
F4	1.383	-0.659	-0.170
H5	1.444	1.343	-0.004
H6	0.774	0.453	1.388
H7	-0.514	0.720	-1.369
H8	-0.998	1.619	0.061
H9	-2.507	-0.366	-0.334
H10	-1.111	-1.441	-0.209
H11	-1.652	-0.528	1.203

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5090	2.5259	1.3883	1.0947	1.0961	2.1275	2.1217	3.4760	2.7756	2.8113
C2	1.5090		1.5210	2.3756	2.1653	2.1641	1.0959	1.0971	2.1727	2.1633	2.1730
C3	2.5259	1.5210		2.9208	3.4815	2.7834	2.1593	2.1655	1.0928	1.0921	1.0949
F4	1.3883	2.3756	2.9208		2.0092	2.0084	2.6334	3.3026	3.9042	2.6134	3.3330
H5	1.0947	2.1653	3.4815	2.0092		1.7828	2.4664	2.4580	4.3176	3.7838	3.8133
H6	1.0961	2.1641	2.7834	2.0084	1.7828		3.0548	2.5020	3.7956	3.1130	2.6236
H7	2.1275	1.0959	2.1593	2.6334	2.4664	3.0548		1.7573	2.4948	2.5245	3.0769
H8	2.1217	1.0971	2.1655	3.3026	2.4580	2.5020	1.7573		2.5255	3.0743	2.5186
H9	3.4760	2.1727	1.0928	3.9042	4.3176	3.7956	2.4948	2.5255		1.7667	1.7666
H10	2.7756	2.1633	1.0921	2.6134	3.7838	3.1130	2.5245	3.0743	1.7667		1.7658
H11	2.8113	2.1730	1.0949	3.3330	3.8133	2.6236	3.0769	2.5186	1.7666	1.7658

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	112.944	C1	C2	H7	108.480
C1	C2	H8	107.960	C2	C1	F4	110.093
C2	C1	H5	111.545	C2	C1	H6	111.358
C2	C3	H9	111.393	C2	C3	H10	110.681
C2	C3	H11	111.297	C3	C2	H7	110.140
C3	C2	H8	110.561	F4	C1	H5	107.445
F4	C1	H6	107.299	H5	C1	H6	108.930
H7	C2	H8	106.517	H9	C3	H10	107.916
H9	C3	H11	107.707	H10	C3	H11	107.684

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.105
2	C	-0.496
3	C	-0.669
4	F	-0.277
5	H	0.208
6	H	0.199
7	H	0.230
8	H	0.219
9	H	0.229
10	H	0.242
11	H	0.219

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

	x	y	z	Total
	-0.933	1.468	0.462	1.799
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.999	1.707	0.626
y	1.707	-25.482	0.040
z	0.626	0.040	-24.804

Traceless
	x	y	z
x	-1.856	1.707	0.626
y	1.707	0.420	0.040
z	0.626	0.040	1.436

Polar
3z²-r²	2.872
x²-y²	-1.517
xy	1.707
xz	0.626
yz	0.040

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

	x	y	z
x	5.511	0.255	0.059
y	0.255	5.168	-0.044
z	0.059	-0.044	5.012

<r²> (average value of r²) Å²

<r²>	91.069
(<r²>)^1/2	9.543

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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