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 B3PW91/6-31G

	hartrees
Energy at 0K	-218.246597
Energy at 298.15K	-218.254431
HF Energy	-218.246597
Nuclear repulsion energy	126.765649

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3014	29.99
2	A'	3073	2943	60.20
3	A'	3065	2935	3.92
4	A'	3051	2922	22.38
5	A'	1562	1496	5.25
6	A'	1549	1483	4.88
7	A'	1541	1475	2.42
8	A'	1463	1401	12.74
9	A'	1438	1377	5.48
10	A'	1366	1308	0.66
11	A'	1168	1118	0.26
12	A'	1073	1027	10.49
13	A'	1024	981	64.43
14	A'	920	882	12.91
15	A'	444	425	6.77
16	A'	264	253	4.87
17	A"	3145	3012	96.23
18	A"	3125	2993	0.09
19	A"	3104	2972	1.88
20	A"	1545	1480	11.05
21	A"	1342	1285	0.55
22	A"	1283	1228	0.02
23	A"	1195	1144	0.63
24	A"	925	886	2.25
25	A"	794	760	3.92
26	A"	232	223	0.01
27	A"	128	122	4.16

Unscaled Zero Point Vibrational Energy (zpe) 21480.5 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 20571.9 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 B3PW91/6-31G

A	B	C
0.89972	0.12223	0.11456

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.096	-0.789	0.000
C2	0.000	0.724	0.000
C3	-1.454	1.207	0.000
F4	1.480	-1.181	0.000
H5	-0.367	-1.224	0.893
H6	-0.367	-1.224	-0.893
H7	0.528	1.110	-0.880
H8	0.528	1.110	0.880
H9	-1.501	2.300	0.000
H10	-1.995	0.852	-0.886
H11	-1.995	0.852	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5160	2.5268	1.4386	1.0955	1.0955	2.1371	2.1371	3.4772	2.8010	2.8010
C2	1.5160		1.5323	2.4124	2.1742	2.1742	1.0969	1.0969	2.1764	2.1863	2.1863
C3	2.5268	1.5323		3.7829	2.8088	2.8088	2.1716	2.1716	1.0946	1.0968	1.0968
F4	1.4386	2.4124	3.7829		2.0513	2.0513	2.6321	2.6321	4.5830	4.1217	4.1217
H5	1.0955	2.1742	2.8088	2.0513		1.7854	3.0647	2.4997	3.8086	3.1818	2.6381
H6	1.0955	2.1742	2.8088	2.0513	1.7854		2.4997	3.0647	3.8086	2.6381	3.1818
H7	2.1371	1.0969	2.1716	2.6321	3.0647	2.4997		1.7610	2.5120	2.5361	3.0907
H8	2.1371	1.0969	2.1716	2.6321	2.4997	3.0647	1.7610		2.5120	3.0907	2.5361
H9	3.4772	2.1764	1.0946	4.5830	3.8086	3.8086	2.5120	2.5120		1.7684	1.7684
H10	2.8010	2.1863	1.0968	4.1217	3.1818	2.6381	2.5361	3.0907	1.7684		1.7723
H11	2.8010	2.1863	1.0968	4.1217	2.6381	3.1818	3.0907	2.5361	1.7684	1.7723

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	111.974	C1	C2	H7	108.689
C1	C2	H8	108.689	C2	C1	F4	109.442
C2	C1	H5	111.714	C2	C1	H6	111.714
C2	C3	H9	110.788	C2	C3	H10	111.442
C2	C3	H11	111.442	C3	C2	H7	110.274
C3	C2	H8	110.274	F4	C1	H5	107.316
F4	C1	H6	107.316	H5	C1	H6	109.147
H7	C2	H8	106.782	H9	C3	H10	107.602
H9	C3	H11	107.602	H10	C3	H11	107.782

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.024
2	C	-0.342
3	C	-0.496
4	F	-0.361
5	H	0.159
6	H	0.159
7	H	0.178
8	H	0.178
9	H	0.174
10	H	0.163
11	H	0.163

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

	x	y	z	Total
	-2.123	0.933	0.000	2.319
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.439	2.658	0.000
y	2.658	-25.679	0.000
z	0.000	0.000	-24.373

Traceless
	x	y	z
x	-3.413	2.658	0.000
y	2.658	0.727	0.000
z	0.000	0.000	2.686

Polar
3z²-r²	5.373
x²-y²	-2.760
xy	2.658
xz	0.000
yz	0.000

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

	x	y	z
x	5.047	-0.269	0.000
y	-0.269	4.924	0.000
z	0.000	0.000	4.589

<r²> (average value of r²) Å²

<r²>	104.918
(<r²>)^1/2	10.243

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-218.246896
Energy at 298.15K
HF Energy	-218.246896
Nuclear repulsion energy	129.277988

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3027	22.78
2	A	3142	3009	66.58
3	A	3134	3001	29.62
4	A	3100	2969	17.41
5	A	3071	2942	32.73
6	A	3057	2928	24.96
7	A	3051	2922	22.71
8	A	1554	1488	1.56
9	A	1552	1487	12.58
10	A	1538	1473	8.49
11	A	1525	1460	3.86
12	A	1459	1397	9.38
13	A	1429	1369	9.49
14	A	1419	1359	0.31
15	A	1327	1271	0.62
16	A	1276	1222	0.39
17	A	1188	1138	1.23
18	A	1141	1093	5.48
19	A	1106	1059	16.55
20	A	980	939	47.57
21	A	946	906	12.19
22	A	892	854	6.30
23	A	791	757	1.04
24	A	478	457	3.97
25	A	316	303	2.03
26	A	222	213	2.47
27	A	144	138	3.55

Unscaled Zero Point Vibrational Energy (zpe) 21498.3 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 20589.0 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 B3PW91/6-31G

A	B	C
0.46773	0.16971	0.14174

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.788	0.546	0.297
C2	-0.606	0.659	-0.288
C3	-1.520	-0.498	0.123
F4	1.404	-0.672	-0.167
H5	1.433	1.372	-0.019
H6	0.766	0.497	1.391
H7	-0.526	0.705	-1.381
H8	-1.033	1.619	0.037
H9	-2.505	-0.409	-0.347
H10	-1.080	-1.453	-0.181
H11	-1.665	-0.523	1.210

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5157	2.5393	1.4420	1.0946	1.0956	2.1369	2.1289	3.4889	2.7773	2.8275
C2	1.5157		1.5305	2.4143	2.1771	2.1741	1.0975	1.0994	2.1798	2.1670	2.1819
C3	2.5393	1.5305		2.9438	3.4986	2.7976	2.1671	2.1740	1.0950	1.0941	1.0970
F4	1.4420	2.4143	2.9438		2.0502	2.0494	2.6641	3.3510	3.9226	2.6041	3.3672
H5	1.0946	2.1771	3.4986	2.0502		1.7883	2.4778	2.4787	4.3350	3.7847	3.8342
H6	1.0956	2.1741	2.7976	2.0494	1.7883		3.0655	2.5153	3.8137	3.1114	2.6431
H7	2.1369	1.0975	2.1671	2.6641	2.4778	3.0655		1.7618	2.4957	2.5306	3.0851
H8	2.1289	1.0994	2.1740	3.3510	2.4787	2.5153	1.7618		2.5354	3.0797	2.5223
H9	3.4889	2.1798	1.0950	3.9226	4.3350	3.8137	2.4957	2.5354		1.7744	1.7723
H10	2.7773	2.1670	1.0941	2.6041	3.7847	3.1114	2.5306	3.0797	1.7744		1.7719
H11	2.8275	2.1819	1.0970	3.3672	3.8342	2.6431	3.0851	2.5223	1.7723	1.7719

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	112.936	C1	C2	H7	108.660
C1	C2	H8	107.935	C2	C1	F4	109.402
C2	C1	H5	112.020	C2	C1	H6	111.725
C2	C3	H9	111.161	C2	C3	H10	110.202
C2	C3	H11	111.205	C3	C2	H7	110.010
C3	C2	H8	110.436	F4	C1	H5	107.053
F4	C1	H6	106.934	H5	C1	H6	109.471
H7	C2	H8	106.640	H9	C3	H10	108.306
H9	C3	H11	107.910	H10	C3	H11	107.938

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.017
2	C	-0.343
3	C	-0.478
4	F	-0.360
5	H	0.162
6	H	0.159
7	H	0.179
8	H	0.160
9	H	0.162
10	H	0.186
11	H	0.156

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

	x	y	z	Total
	-1.141	1.751	0.549	2.161
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.898	2.231	0.799
y	2.231	-25.096	0.004
z	0.799	0.004	-24.442

Traceless
	x	y	z
x	-2.129	2.231	0.799
y	2.231	0.574	0.004
z	0.799	0.004	1.555

Polar
3z²-r²	3.111
x²-y²	-1.802
xy	2.231
xz	0.799
yz	0.004

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

	x	y	z
x	5.063	0.138	0.006
y	0.138	4.829	0.016
z	0.006	0.016	4.647

<r²> (average value of r²) Å²

<r²>	92.231
(<r²>)^1/2	9.604

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

using model chemistry: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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