CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	C1 gauche	¹A

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-218.369705
Energy at 298.15K	-218.377461
HF Energy	-218.369705
Nuclear repulsion energy	125.848782

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3016	47.31
2	A'	3077	2957	66.98
3	A'	3066	2947	6.63
4	A'	3038	2921	29.21
5	A'	1537	1477	15.21
6	A'	1524	1464	2.77
7	A'	1519	1460	0.76
8	A'	1444	1388	16.95
9	A'	1421	1366	5.72
10	A'	1354	1302	0.29
11	A'	1155	1111	0.04
12	A'	1056	1015	6.55
13	A'	978	940	79.43
14	A'	902	867	17.55
15	A'	432	415	7.95
16	A'	260	250	5.18
17	A"	3154	3031	105.70
18	A"	3127	3005	15.58
19	A"	3106	2985	2.88
20	A"	1525	1466	13.14
21	A"	1317	1266	0.50
22	A"	1259	1210	0.23
23	A"	1174	1128	0.79
24	A"	911	876	1.44
25	A"	790	760	6.69
26	A"	230	221	0.01
27	A"	117	113	5.06

Unscaled Zero Point Vibrational Energy (zpe) 21303.8 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 20477.2 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 B3LYP/LANL2DZ

A	B	C
0.88752	0.12035	0.11277

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.093	-0.788	0.000
C2	0.000	0.735	0.000
C3	-1.471	1.207	0.000
F4	1.498	-1.189	0.000
H5	-0.356	-1.229	0.899
H6	-0.356	-1.229	-0.899
H7	0.522	1.125	-0.883
H8	0.522	1.125	0.883
H9	-1.526	2.302	0.000
H10	-2.008	0.845	-0.888
H11	-2.008	0.845	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5258	2.5352	1.4605	1.0972	1.0972	2.1503	2.1503	3.4886	2.8056	2.8056
C2	1.5258		1.5452	2.4376	2.1890	2.1890	1.0977	1.0977	2.1874	2.1982	2.1982
C3	2.5352	1.5452		3.8147	2.8262	2.8262	2.1821	2.1821	1.0965	1.0986	1.0986
F4	1.4605	2.4376	3.8147		2.0601	2.0601	2.6612	2.6612	4.6179	4.1489	4.1489
H5	1.0972	2.1890	2.8262	2.0601		1.7978	3.0802	2.5125	3.8272	3.1981	2.6523
H6	1.0972	2.1890	2.8262	2.0601	1.7978		2.5125	3.0802	3.8272	2.6523	3.1981
H7	2.1503	1.0977	2.1821	2.6612	3.0802	2.5125		1.7662	2.5222	2.5455	3.1011
H8	2.1503	1.0977	2.1821	2.6612	2.5125	3.0802	1.7662		2.5222	3.1011	2.5455
H9	3.4886	2.1874	1.0965	4.6179	3.8272	3.8272	2.5222	2.5222		1.7725	1.7725
H10	2.8056	2.1982	1.0986	4.1489	3.1981	2.6523	2.5455	3.1011	1.7725		1.7762
H11	2.8056	2.1982	1.0986	4.1489	2.6523	3.1981	3.1011	2.5455	1.7725	1.7762

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	111.284	C1	C2	H7	109.003
C1	C2	H8	109.003	C2	C1	F4	109.404
C2	C1	H5	112.105	C2	C1	H6	112.105
C2	C3	H9	110.643	C2	C3	H10	111.376
C2	C3	H11	111.376	C3	C2	H7	110.161
C3	C2	H8	110.161	F4	C1	H5	106.441
F4	C1	H6	106.441	H5	C1	H6	110.026
H7	C2	H8	107.125	H9	C3	H10	107.701
H9	C3	H11	107.701	H10	C3	H11	107.879

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.128
2	C	-0.332
3	C	-0.630
4	F	-0.289
5	H	0.183
6	H	0.183
7	H	0.202
8	H	0.202
9	H	0.215
10	H	0.197
11	H	0.197

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

	x	y	z	Total
	-2.437	1.062	0.000	2.658
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.048	3.128	0.000
y	3.128	-25.802	0.000
z	0.000	0.000	-24.156

Traceless
	x	y	z
x	-4.069	3.128	0.000
y	3.128	0.800	0.000
z	0.000	0.000	3.269

Polar
3z²-r²	6.538
x²-y²	-3.246
xy	3.128
xz	0.000
yz	0.000

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

	x	y	z
x	5.045	-0.390	0.000
y	-0.390	4.876	0.000
z	0.000	0.000	4.383

<r²> (average value of r²) Å²

<r²>	106.316
(<r²>)^1/2	10.311

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-218.369482
Energy at 298.15K
HF Energy	-218.369482
Nuclear repulsion energy	128.166236

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3028	70.58
2	A	3149	3027	36.51
3	A	3130	3008	54.47
4	A	3100	2979	19.87
5	A	3077	2958	41.75
6	A	3046	2928	16.92
7	A	3042	2924	41.73
8	A	1533	1473	12.47
9	A	1524	1465	11.11
10	A	1513	1454	5.70
11	A	1500	1441	7.48
12	A	1441	1385	12.75
13	A	1414	1359	7.51
14	A	1400	1346	0.52
15	A	1303	1253	0.93
16	A	1252	1203	1.04
17	A	1167	1122	1.31
18	A	1127	1084	4.35
19	A	1088	1046	14.83
20	A	953	916	36.36
21	A	924	888	35.70
22	A	874	840	11.97
23	A	776	746	1.71
24	A	464	446	4.81
25	A	312	300	2.39
26	A	212	204	2.27
27	A	128	123	4.10

Unscaled Zero Point Vibrational Energy (zpe) 21298.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 20471.9 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 B3LYP/LANL2DZ

A	B	C
0.46676	0.16419	0.13857

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.783	0.550	0.313
C2	-0.610	0.651	-0.302
C3	-1.545	-0.498	0.125
F4	1.439	-0.665	-0.171
H5	1.430	1.384	0.016
H6	0.747	0.464	1.406
H7	-0.512	0.670	-1.396
H8	-1.040	1.620	-0.003
H9	-2.523	-0.410	-0.364
H10	-1.112	-1.467	-0.147
H11	-1.708	-0.493	1.212

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5258	2.5595	1.4635	1.0964	1.0972	2.1471	2.1368	3.5080	2.8053	2.8463
C2	1.5258		1.5420	2.4394	2.1905	2.1899	1.0984	1.1013	2.1885	2.1827	2.1928
C3	2.5595	1.5420		3.0036	3.5216	2.7964	2.1784	2.1813	1.0971	1.0960	1.0987
F4	1.4635	2.4394	3.0036		2.0577	2.0593	2.6628	3.3760	3.9752	2.6743	3.4424
H5	1.0964	2.1905	3.5216	2.0577		1.8011	2.5047	2.4807	4.3572	3.8229	3.8471
H6	1.0972	2.1899	2.7964	2.0593	1.8011		3.0789	2.5525	3.8197	3.0981	2.6427
H7	2.1471	1.0984	2.1784	2.6628	2.5047	3.0789		1.7671	2.5052	2.5469	3.0959
H8	2.1368	1.1013	2.1813	3.3760	2.4807	2.5525	1.7671		2.5399	3.0916	2.5274
H9	3.5080	2.1885	1.0971	3.9752	4.3572	3.8197	2.5052	2.5399		1.7766	1.7756
H10	2.8053	2.1827	1.0960	2.6743	3.8229	3.0981	2.5469	3.0916	1.7766		1.7754
H11	2.8463	2.1928	1.0987	3.4424	3.8471	2.6427	3.0959	2.5274	1.7756	1.7754

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	113.083	C1	C2	H7	108.718
C1	C2	H8	107.763	C2	C1	F4	109.364
C2	C1	H5	112.270	C2	C1	H6	112.172
C2	C3	H9	110.916	C2	C3	H10	110.528
C2	C3	H11	111.160	C3	C2	H7	110.049
C3	C2	H8	110.104	F4	C1	H5	106.108
F4	C1	H6	106.179	H5	C1	H6	110.379
H7	C2	H8	106.909	H9	C3	H10	108.210
H9	C3	H11	107.926	H10	C3	H11	107.982

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.132
2	C	-0.324
3	C	-0.619
4	F	-0.293
5	H	0.191
6	H	0.180
7	H	0.205
8	H	0.176
9	H	0.202
10	H	0.225
11	H	0.189

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

	x	y	z	Total
	-1.389	1.982	0.651	2.506
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.412	2.483	0.932
y	2.483	-25.031	-0.012
z	0.932	-0.012	-24.254

Traceless
	x	y	z
x	-2.770	2.483	0.932
y	2.483	0.802	-0.012
z	0.932	-0.012	1.967

Polar
3z²-r²	3.934
x²-y²	-2.381
xy	2.483
xz	0.932
yz	-0.012

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

	x	y	z
x	5.031	0.099	-0.001
y	0.099	4.745	0.023
z	-0.001	0.023	4.459

<r²> (average value of r²) Å²

<r²>	93.947
(<r²>)^1/2	9.693

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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