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 B1B95/6-31G**

	hartrees
Energy at 0K	-218.269035
Energy at 298.15K	-218.276879
HF Energy	-218.269035
Nuclear repulsion energy	128.418702

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3022	25.92
2	A'	3088	2949	36.06
3	A'	3077	2938	21.47
4	A'	3062	2923	33.36
5	A'	1555	1485	2.08
6	A'	1538	1469	5.66
7	A'	1523	1455	0.33
8	A'	1460	1394	20.43
9	A'	1441	1376	2.66
10	A'	1348	1287	2.05
11	A'	1158	1105	6.43
12	A'	1116	1066	94.33
13	A'	1069	1020	2.37
14	A'	915	874	8.96
15	A'	453	432	5.84
16	A'	261	249	3.00
17	A"	3155	3012	67.65
18	A"	3132	2990	9.62
19	A"	3104	2964	23.55
20	A"	1532	1462	8.17
21	A"	1332	1272	0.24
22	A"	1285	1227	0.30
23	A"	1210	1155	1.28
24	A"	903	862	2.08
25	A"	772	737	2.10
26	A"	237	227	0.00
27	A"	130	125	2.76

Unscaled Zero Point Vibrational Energy (zpe) 21509.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 20537.3 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 B1B95/6-31G**

A	B	C
0.91447	0.12569	0.11779

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	-0.785	0.000
C2	0.000	0.721	0.000
C3	-1.453	1.175	0.000
F4	1.457	-1.149	0.000
H5	-0.349	-1.219	0.888
H6	-0.349	-1.219	-0.888
H7	0.522	1.113	-0.878
H8	0.522	1.113	0.878
H9	-1.522	2.265	0.000
H10	-1.985	0.810	-0.883
H11	-1.985	0.810	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5112	2.5160	1.3809	1.0957	1.0957	2.1280	2.1280	3.4656	2.7882	2.7882
C2	1.5112		1.5220	2.3710	2.1617	2.1617	1.0941	1.0941	2.1674	2.1743	2.1743
C3	2.5160	1.5220		3.7241	2.7816	2.7816	2.1621	2.1621	1.0918	1.0938	1.0938
F4	1.3809	2.3710	3.7241		2.0131	2.0131	2.6003	2.6003	4.5308	4.0576	4.0576
H5	1.0957	2.1617	2.7816	2.0131		1.7754	3.0514	2.4884	3.7813	3.1509	2.6062
H6	1.0957	2.1617	2.7816	2.0131	1.7754		2.4884	3.0514	3.7813	2.6062	3.1509
H7	2.1280	1.0941	2.1621	2.6003	3.0514	2.4884		1.7567	2.5051	2.5250	3.0787
H8	2.1280	1.0941	2.1621	2.6003	2.4884	3.0514	1.7567		2.5051	3.0787	2.5250
H9	3.4656	2.1674	1.0918	4.5308	3.7813	3.7813	2.5051	2.5051		1.7638	1.7638
H10	2.7882	2.1743	1.0938	4.0576	3.1509	2.6062	2.5250	3.0787	1.7638		1.7662
H11	2.7882	2.1743	1.0938	4.0576	2.6062	3.1509	3.0787	2.5250	1.7638	1.7662

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	112.094	C1	C2	H7	108.475
C1	C2	H8	108.475	C2	C1	F4	110.054
C2	C1	H5	111.034	C2	C1	H6	111.034
C2	C3	H9	110.971	C2	C3	H10	111.395
C2	C3	H11	111.395	C3	C2	H7	110.409
C3	C2	H8	110.409	F4	C1	H5	108.201
F4	C1	H6	108.201	H5	C1	H6	108.219
H7	C2	H8	106.805	H9	C3	H10	107.612
H9	C3	H11	107.612	H10	C3	H11	107.671

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.037
2	C	-0.343
3	C	-0.507
4	F	-0.323
5	H	0.143
6	H	0.143
7	H	0.173
8	H	0.173
9	H	0.175
10	H	0.165
11	H	0.165

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

	x	y	z	Total
	-1.612	0.735	0.000	1.772
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.558	2.000	0.000
y	2.000	-25.444	0.000
z	0.000	0.000	-24.308

Traceless
	x	y	z
x	-2.682	2.000	0.000
y	2.000	0.489	0.000
z	0.000	0.000	2.193

Polar
3z²-r²	4.385
x²-y²	-2.114
xy	2.000
xz	0.000
yz	0.000

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

	x	y	z
x	5.057	-0.223	0.000
y	-0.223	5.064	0.000
z	0.000	0.000	4.712

<r²> (average value of r²) Å²

<r²>	102.493
(<r²>)^1/2	10.124

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-218.269644
Energy at 298.15K
HF Energy	-218.269644
Nuclear repulsion energy	131.093660

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3032	22.10
2	A	3158	3016	42.10
3	A	3127	2986	42.56
4	A	3116	2975	33.57
5	A	3082	2942	21.50
6	A	3079	2940	16.85
7	A	3067	2928	42.44
8	A	1549	1479	0.48
9	A	1538	1469	8.80
10	A	1522	1453	7.38
11	A	1507	1439	2.22
12	A	1454	1389	16.92
13	A	1433	1369	5.74
14	A	1398	1334	0.90
15	A	1319	1260	1.15
16	A	1290	1232	0.96
17	A	1195	1141	1.62
18	A	1146	1094	32.50
19	A	1120	1070	33.04
20	A	1007	961	32.53
21	A	932	889	3.08
22	A	900	859	3.56
23	A	776	741	0.66
24	A	481	459	3.18
25	A	313	299	1.00
26	A	199	190	1.59
27	A	140	134	2.70

Unscaled Zero Point Vibrational Energy (zpe) 21510.6 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 20538.4 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 B1B95/6-31G**

A	B	C
0.47993	0.17537	0.14625

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.802	0.514	0.288
C2	-0.593	0.668	-0.274
C3	-1.503	-0.486	0.118
F4	1.361	-0.666	-0.170
H5	1.451	1.339	-0.020
H6	0.783	0.474	1.383
H7	-0.522	0.737	-1.364
H8	-1.001	1.622	0.077
H9	-2.492	-0.385	-0.334
H10	-1.072	-1.433	-0.211
H11	-1.633	-0.536	1.203

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5108	2.5179	1.3840	1.0946	1.0958	2.1282	2.1258	3.4703	2.7480	2.8047
C2	1.5108		1.5208	2.3678	2.1666	2.1617	1.0946	1.0955	2.1724	2.1557	2.1706
C3	2.5179	1.5208		2.8841	3.4756	2.7835	2.1573	2.1669	1.0921	1.0915	1.0940
F4	1.3840	2.3678	2.8841		2.0132	2.0111	2.6348	3.2975	3.8670	2.5515	3.2959
H5	1.0946	2.1666	3.4756	2.0132		1.7783	2.4623	2.4704	4.3154	3.7540	3.8112
H6	1.0958	2.1617	2.7835	2.0111	1.7783		3.0521	2.4902	3.7961	3.1017	2.6246
H7	2.1282	1.0946	2.1573	2.6348	2.4623	3.0521		1.7573	2.4903	2.5184	3.0731
H8	2.1258	1.0955	2.1669	3.2975	2.4704	2.4902	1.7573		2.5334	3.0693	2.5145
H9	3.4703	2.1724	1.0921	3.8670	4.3154	3.7961	2.4903	2.5334		1.7695	1.7673
H10	2.7480	2.1557	1.0915	2.5515	3.7540	3.1017	2.5184	3.0693	1.7695		1.7660
H11	2.8047	2.1706	1.0940	3.2959	3.8112	2.6246	3.0731	2.5145	1.7673	1.7660

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	112.319	C1	C2	H7	108.488
C1	C2	H8	108.248	C2	C1	F4	109.684
C2	C1	H5	111.526	C2	C1	H6	111.062
C2	C3	H9	111.436	C2	C3	H10	110.140
C2	C3	H11	111.173	C3	C2	H7	110.080
C3	C2	H8	110.792	F4	C1	H5	108.060
F4	C1	H6	107.823	H5	C1	H6	108.564
H7	C2	H8	106.721	H9	C3	H10	108.269
H9	C3	H11	107.884	H10	C3	H11	107.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.029
2	C	-0.342
3	C	-0.494
4	F	-0.322
5	H	0.149
6	H	0.144
7	H	0.172
8	H	0.158
9	H	0.166
10	H	0.183
11	H	0.159

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

	x	y	z	Total
	-0.842	1.356	0.413	1.649
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.315	1.579	0.577
y	1.579	-24.973	0.051
z	0.577	0.051	-24.420

Traceless
	x	y	z
x	-1.619	1.579	0.577
y	1.579	0.395	0.051
z	0.577	0.051	1.224

Polar
3z²-r²	2.449
x²-y²	-1.342
xy	1.579
xz	0.577
yz	0.051

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

	x	y	z
x	5.212	0.232	0.037
y	0.232	4.860	-0.027
z	0.037	-0.027	4.761

<r²> (average value of r²) Å²

<r²>	89.992
(<r²>)^1/2	9.486

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

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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