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/CEP-31G

	hartrees
Energy at 0K	-45.315713
Energy at 298.15K	-45.323483
HF Energy	-45.315713
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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3173	54.42
2	A'	3100	3100	89.80
3	A'	3097	3097	0.18
4	A'	3065	3065	37.47
5	A'	1540	1540	11.95
6	A'	1535	1535	2.79
7	A'	1524	1524	2.92
8	A'	1449	1449	15.40
9	A'	1444	1444	10.19
10	A'	1358	1358	0.31
11	A'	1163	1163	0.27
12	A'	1076	1076	7.22
13	A'	996	996	94.26
14	A'	911	911	17.10
15	A'	438	438	8.21
16	A'	263	263	5.92
17	A"	3184	3184	143.73
18	A"	3162	3162	11.23
19	A"	3143	3143	6.74
20	A"	1524	1524	12.43
21	A"	1323	1323	0.45
22	A"	1264	1264	0.37
23	A"	1188	1188	0.93
24	A"	913	913	1.83
25	A"	787	787	5.74
26	A"	217	217	0.00
27	A"	120	120	5.85

Unscaled Zero Point Vibrational Energy (zpe) 21477.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21477.7 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/CEP-31G

A	B	C
0.87759	0.12022	0.11256

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

Geometric Data calculated at wB97X-D/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	-0.789	0.000
C2	0.000	0.743	0.000
C3	-1.485	1.192	0.000
F4	1.504	-1.179	0.000
H5	-0.344	-1.234	0.902
H6	-0.344	-1.234	-0.902
H7	0.518	1.137	-0.888
H8	0.518	1.137	0.888
H9	-1.558	2.290	0.000
H10	-2.015	0.819	-0.893
H11	-2.015	0.819	0.893

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5348	2.5385	1.4556	1.1001	1.1001	2.1614	2.1614	3.4981	2.8043	2.8043
C2	1.5348		1.5518	2.4406	2.1993	2.1993	1.1013	1.1013	2.1961	2.2055	2.2055
C3	2.5385	1.5518		3.8159	2.8282	2.8282	2.1920	2.1920	1.1006	1.1033	1.1033
F4	1.4556	2.4406	3.8159		2.0577	2.0577	2.6698	2.6698	4.6278	4.1445	4.1445
H5	1.1001	2.1993	2.8282	2.0577		1.8033	3.0933	2.5230	3.8346	3.1973	2.6465
H6	1.1001	2.1993	2.8282	2.0577	1.8033		2.5230	3.0933	3.8346	2.6465	3.1973
H7	2.1614	1.1013	2.1920	2.6698	3.0933	2.5230		1.7761	2.5354	2.5535	3.1130
H8	2.1614	1.1013	2.1920	2.6698	2.5230	3.0933	1.7761		2.5354	3.1130	2.5535
H9	3.4981	2.1961	1.1006	4.6278	3.8346	3.8346	2.5354	2.5354		1.7810	1.7810
H10	2.8043	2.2055	1.1033	4.1445	3.1973	2.6465	2.5535	3.1130	1.7810		1.7851
H11	2.8043	2.2055	1.1033	4.1445	2.6465	3.1973	3.1130	2.5535	1.7810	1.7851

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	110.656	C1	C2	H7	109.047
C1	C2	H8	109.047	C2	C1	F4	109.375
C2	C1	H5	112.114	C2	C1	H6	112.114
C2	C3	H9	110.633	C2	C3	H10	111.214
C2	C3	H11	111.214	C3	C2	H7	110.268
C3	C2	H8	110.268	F4	C1	H5	106.414
F4	C1	H6	106.414	H5	C1	H6	110.088
H7	C2	H8	107.483	H9	C3	H10	107.823
H9	C3	H11	107.823	H10	C3	H11	107.987

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.140
2	C	-0.094
3	C	-0.460
4	F	-0.280
5	H	0.144
6	H	0.144
7	H	0.130
8	H	0.130
9	H	0.167
10	H	0.128
11	H	0.128

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

	x	y	z	Total
	-2.550	1.040	0.000	2.754
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.316	3.272	0.000
y	3.272	-25.740	0.000
z	0.000	0.000	-23.924

Traceless
	x	y	z
x	-4.484	3.272	0.000
y	3.272	0.880	0.000
z	0.000	0.000	3.604

Polar
3z²-r²	7.209
x²-y²	-3.576
xy	3.272
xz	0.000
yz	0.000

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

	x	y	z
x	5.048	-0.402	0.000
y	-0.402	4.742	0.000
z	0.000	0.000	4.213

<r²> (average value of r²) Å²

<r²>	89.603
(<r²>)^1/2	9.466

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/CEP-31G

	hartrees
Energy at 0K	-45.315793
Energy at 298.15K
HF Energy	-45.315793
Nuclear repulsion energy	74.920151

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3183	48.47
2	A	3182	3182	101.07
3	A	3167	3167	57.26
4	A	3143	3143	14.64
5	A	3102	3102	60.31
6	A	3083	3083	25.88
7	A	3070	3070	43.61
8	A	1536	1536	4.77
9	A	1531	1531	14.06
10	A	1523	1523	9.86
11	A	1501	1501	6.99
12	A	1452	1452	10.50
13	A	1424	1424	7.94
14	A	1405	1405	2.92
15	A	1311	1311	1.04
16	A	1255	1255	0.91
17	A	1176	1176	1.34
18	A	1139	1139	5.13
19	A	1099	1099	18.61
20	A	964	964	57.78
21	A	934	934	21.90
22	A	888	888	12.02
23	A	777	777	1.80
24	A	469	469	5.06
25	A	316	316	2.23
26	A	219	219	2.44
27	A	125	125	4.50

Unscaled Zero Point Vibrational Energy (zpe) 21486.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21486.2 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/CEP-31G

A	B	C
0.46353	0.16418	0.13851

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

Geometric Data calculated at wB97X-D/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.789	0.546	0.316
C2	-0.611	0.659	-0.304
C3	-1.545	-0.500	0.126
F4	1.434	-0.666	-0.175
H5	1.444	1.379	0.024
H6	0.752	0.450	1.411
H7	-0.512	0.683	-1.401
H8	-1.040	1.628	0.008
H9	-2.539	-0.392	-0.336
H10	-1.124	-1.469	-0.182
H11	-1.676	-0.516	1.221

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5351	2.5647	1.4585	1.0988	1.1001	2.1582	2.1471	3.5189	2.8230	2.8328
C2	1.5351		1.5487	2.4404	2.2024	2.2002	1.1019	1.1050	2.1962	2.1922	2.2000
C3	2.5647	1.5487		2.9988	3.5319	2.7981	2.1901	2.1903	1.1014	1.1007	1.1036
F4	1.4585	2.4404	2.9988		2.0549	2.0560	2.6668	3.3792	3.9859	2.6811	3.4123
H5	1.0988	2.2024	3.5319	2.0549		1.8068	2.5182	2.4966	4.3743	3.8405	3.8417
H6	1.1001	2.2002	2.7981	2.0560	1.8068		3.0915	2.5621	3.8199	3.1210	2.6198
H7	2.1582	1.1019	2.1901	2.6668	2.5182	3.0915		1.7769	2.5299	2.5480	3.1095
H8	2.1471	1.1050	2.1903	3.3792	2.4966	2.5621	1.7769		2.5396	3.1044	2.5445
H9	3.5189	2.1962	1.1014	3.9859	4.3743	3.8199	2.5299	2.5396		1.7848	1.7848
H10	2.8230	2.1922	1.1007	2.6811	3.8405	3.1210	2.5480	3.1044	1.7848		1.7839
H11	2.8328	2.2000	1.1036	3.4123	3.8417	2.6198	3.1095	2.5445	1.7848	1.7839

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	112.538	C1	C2	H7	108.738
C1	C2	H8	107.712	C2	C1	F4	109.187
C2	C1	H5	112.418	C2	C1	H6	112.157
C2	C3	H9	110.805	C2	C3	H10	110.529
C2	C3	H11	110.970	C3	C2	H7	110.296
C3	C2	H8	110.126	F4	C1	H5	106.090
F4	C1	H6	106.094	H5	C1	H6	110.507
H7	C2	H8	107.254	H9	C3	H10	108.290
H9	C3	H11	108.088	H10	C3	H11	108.053

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.155
2	C	-0.105
3	C	-0.446
4	F	-0.292
5	H	0.172
6	H	0.148
7	H	0.133
8	H	0.109
9	H	0.156
10	H	0.159
11	H	0.119

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

	x	y	z	Total
	-1.413	2.072	0.721	2.610
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.410	2.598	0.978
y	2.598	-25.034	0.014
z	0.978	0.014	-24.082

Traceless
	x	y	z
x	-2.852	2.598	0.978
y	2.598	0.712	0.014
z	0.978	0.014	2.140

Polar
3z²-r²	4.280
x²-y²	-2.376
xy	2.598
xz	0.978
yz	0.014

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

	x	y	z
x	4.896	0.096	-0.003
y	0.096	4.698	0.035
z	-0.003	0.035	4.328

<r²> (average value of r²) Å²

<r²>	79.848
(<r²>)^1/2	8.936

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

using model chemistry: wB97X-D/CEP-31G

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: wB97X-D/CEP-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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