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/STO-3G

	hartrees
Energy at 0K	-215.375525
Energy at 298.15K	-215.382997
HF Energy	-215.375525
Nuclear repulsion energy	124.137756

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3371	3119	3.33
2	A'	3234	2992	5.74
3	A'	3209	2969	3.52
4	A'	3078	2848	26.12
5	A'	1653	1529	2.28
6	A'	1631	1509	0.09
7	A'	1612	1492	0.47
8	A'	1531	1417	0.32
9	A'	1481	1370	10.33
10	A'	1392	1288	12.46
11	A'	1173	1085	7.57
12	A'	1122	1038	12.86
13	A'	1057	978	0.84
14	A'	913	844	9.73
15	A'	428	396	0.93
16	A'	265	245	0.42
17	A"	3372	3120	6.09
18	A"	3337	3087	3.13
19	A"	3165	2928	25.02
20	A"	1647	1524	3.74
21	A"	1366	1264	0.09
22	A"	1318	1220	0.70
23	A"	1209	1119	1.17
24	A"	936	866	1.91
25	A"	777	719	3.69
26	A"	219	203	0.00
27	A"	103	96	0.59

Unscaled Zero Point Vibrational Energy (zpe) 22298.5 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 20630.5 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/STO-3G

A	B	C
0.86317	0.11616	0.10888

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.142	-0.814	0.000
C2	0.000	0.773	0.000
C3	-1.502	1.221	0.000
F4	1.504	-1.222	0.000
H5	-0.390	-1.224	0.908
H6	-0.390	-1.224	-0.908
H7	0.515	1.180	-0.897
H8	0.515	1.180	0.897
H9	-1.576	2.328	0.000
H10	-2.026	0.838	-0.899
H11	-2.026	0.838	0.899

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5936	2.6171	1.4215	1.1291	1.1291	2.2185	2.2185	3.5814	2.8702	2.8702
C2	1.5936		1.5678	2.4980	2.2276	2.2276	1.1120	1.1120	2.2142	2.2174	2.2174
C3	2.6171	1.5678		3.8738	2.8356	2.8356	2.2084	2.2084	1.1087	1.1088	1.1088
F4	1.4215	2.4980	3.8738		2.1003	2.1003	2.7478	2.7478	4.6997	4.1845	4.1845
H5	1.1291	2.2276	2.8356	2.1003		1.8159	3.1394	2.5683	3.8529	3.1922	2.6318
H6	1.1291	2.2276	2.8356	2.1003	1.8159		2.5683	3.1394	3.8529	2.6318	3.1922
H7	2.2185	1.1120	2.2084	2.7478	3.1394	2.5683		1.7949	2.5490	2.5641	3.1306
H8	2.2185	1.1120	2.2084	2.7478	2.5683	3.1394	1.7949		2.5490	3.1306	2.5641
H9	3.5814	2.2142	1.1087	4.6997	3.8529	3.8529	2.5490	2.5490		1.7974	1.7974
H10	2.8702	2.2174	1.1088	4.1845	3.1922	2.6318	2.5641	3.1306	1.7974		1.7976
H11	2.8702	2.2174	1.1088	4.1845	2.6318	3.1922	3.1306	2.5641	1.7974	1.7976

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	111.749	C1	C2	H7	108.863
C1	C2	H8	108.863	C2	C1	F4	111.764
C2	C1	H5	108.601	C2	C1	H6	108.601
C2	C3	H9	110.463	C2	C3	H10	110.704
C2	C3	H11	110.704	C3	C2	H7	109.822
C3	C2	H8	109.822	F4	C1	H5	110.342
F4	C1	H6	110.342	H5	C1	H6	107.050
H7	C2	H8	107.621	H9	C3	H10	108.291
H9	C3	H11	108.291	H10	C3	H11	108.302

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.037
2	C	-0.136
3	C	-0.213
4	F	-0.088
5	H	0.059
6	H	0.059
7	H	0.070
8	H	0.070
9	H	0.074
10	H	0.071
11	H	0.071

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

	x	y	z	Total
	-0.786	0.357	0.000	0.863
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.597	1.054	0.000
y	1.054	-23.692	0.000
z	0.000	0.000	-22.979

Traceless
	x	y	z
x	-1.262	1.054	0.000
y	1.054	0.096	0.000
z	0.000	0.000	1.165

Polar
3z²-r²	2.331
x²-y²	-0.905
xy	1.054
xz	0.000
yz	0.000

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

	x	y	z
x	2.959	-0.305	0.000
y	-0.305	2.786	0.000
z	0.000	0.000	2.450

<r²> (average value of r²) Å²

<r²>	107.811
(<r²>)^1/2	10.383

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-215.375588
Energy at 298.15K
HF Energy	-215.375588
Nuclear repulsion energy	126.523762

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3372	3120	5.40
2	A	3372	3120	2.86
3	A	3335	3085	2.88
4	A	3231	2990	6.38
5	A	3209	2969	3.31
6	A	3164	2927	24.54
7	A	3078	2848	28.23
8	A	1651	1527	2.94
9	A	1643	1520	3.31
10	A	1618	1497	0.59
11	A	1612	1491	0.91
12	A	1529	1414	0.68
13	A	1465	1355	20.05
14	A	1440	1332	3.48
15	A	1350	1249	0.75
16	A	1302	1205	1.72
17	A	1201	1112	3.24
18	A	1175	1087	4.94
19	A	1108	1025	13.20
20	A	1037	959	5.63
21	A	955	884	2.50
22	A	872	807	3.37
23	A	802	742	3.35
24	A	469	433	0.42
25	A	288	267	0.36
26	A	187	173	0.26
27	A	107	99	0.50

Unscaled Zero Point Vibrational Energy (zpe) 22284.9 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 20618.0 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 BLYP/STO-3G

A	B	C
0.45850	0.15883	0.13371

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.832	0.521	0.293
C2	-0.644	0.681	-0.287
C3	-1.568	-0.516	0.123
F4	1.456	-0.668	-0.173
H5	1.436	1.426	-0.008
H6	0.777	0.517	1.421
H7	-0.588	0.749	-1.395
H8	-1.064	1.639	0.090
H9	-2.571	-0.412	-0.337
H10	-1.124	-1.474	-0.214
H11	-1.691	-0.557	1.224

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5938	2.6200	1.4210	1.1293	1.1292	2.2182	2.2107	3.5849	2.8395	2.8975
C2	1.5938		1.5669	2.4979	2.2268	2.2276	1.1120	1.1123	2.2167	2.2092	2.2170
C3	2.6200	1.5669		3.0418	3.5797	2.8723	2.2062	2.2134	1.1087	1.1089	1.1088
F4	1.4210	2.4979	3.0418		2.1006	2.0990	2.7710	3.4264	4.0381	2.7026	3.4445
H5	1.1293	2.2268	3.5797	2.1006		1.8178	2.5455	2.5113	4.4214	3.8739	3.9030
H6	1.1292	2.2276	2.8723	2.0990	1.8178		3.1384	2.5336	3.8944	3.2018	2.6989
H7	2.2182	1.1120	2.2062	2.7710	2.5455	3.1384		1.7963	2.5303	2.5741	3.1285
H8	2.2107	1.1123	2.2134	3.4264	2.5113	2.5336	1.7963		2.5815	3.1287	2.5503
H9	3.5849	2.2167	1.1087	4.0381	4.4214	3.8944	2.5303	2.5815		1.7993	1.7986
H10	2.8395	2.2092	1.1089	2.7026	3.8739	3.2018	2.5741	3.1287	1.7993		1.7976
H11	2.8975	2.2170	1.1088	3.4445	3.9030	2.6989	3.1285	2.5503	1.7986	1.7976

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	111.976	C1	C2	H7	108.824
C1	C2	H8	108.241	C2	C1	F4	111.769
C2	C1	H5	108.516	C2	C1	H6	108.585
C2	C3	H9	110.725	C2	C3	H10	110.126
C2	C3	H11	110.739	C3	C2	H7	109.715
C3	C2	H8	110.253	F4	C1	H5	110.384
F4	C1	H6	110.259	H5	C1	H6	107.192
H7	C2	H8	107.719	H9	C3	H10	108.462
H9	C3	H11	108.412	H10	C3	H11	108.301

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.037
2	C	-0.135
3	C	-0.214
4	F	-0.089
5	H	0.060
6	H	0.059
7	H	0.070
8	H	0.070
9	H	0.072
10	H	0.074
11	H	0.070

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

	x	y	z	Total
	-0.442	0.651	0.212	0.815
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.155	0.707	0.257
y	0.707	-23.315	0.045
z	0.257	0.045	-23.030

Traceless
	x	y	z
x	-0.982	0.707	0.257
y	0.707	0.277	0.045
z	0.257	0.045	0.705

Polar
3z²-r²	1.409
x²-y²	-0.840
xy	0.707
xz	0.257
yz	0.045

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

	x	y	z
x	2.898	-0.006	-0.008
y	-0.006	2.745	0.068
z	-0.008	0.068	2.501

<r²> (average value of r²) Å²

<r²>	95.244
(<r²>)^1/2	9.759

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

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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