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 HF/CEP-31G*

	hartrees
Energy at 0K	-44.403399
Energy at 298.15K	-44.411383
HF Energy	-44.403399
Nuclear repulsion energy	74.883322

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	2951	85.10
2	A'	3263	2930	65.71
3	A'	3242	2911	34.53
4	A'	3214	2887	49.35
5	A'	1653	1484	0.33
6	A'	1642	1475	8.02
7	A'	1621	1456	0.27
8	A'	1579	1418	20.38
9	A'	1547	1389	4.47
10	A'	1448	1300	6.71
11	A'	1223	1099	2.99
12	A'	1164	1046	146.40
13	A'	1105	992	15.59
14	A'	960	862	6.69
15	A'	475	426	7.84
16	A'	286	257	4.68
17	A"	3321	2982	161.23
18	A"	3287	2952	35.88
19	A"	3266	2933	13.95
20	A"	1627	1461	5.97
21	A"	1424	1279	0.02
22	A"	1376	1236	1.53
23	A"	1288	1157	2.99
24	A"	954	856	1.76
25	A"	804	722	0.53
26	A"	242	218	0.01
27	A"	135	122	4.67

Unscaled Zero Point Vibrational Energy (zpe) 22716.1 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 20399.1 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 HF/CEP-31G*

A	B	C
0.90341	0.12438	0.11646

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.136	-0.788	0.000
C2	0.000	0.733	0.000
C3	-1.480	1.163	0.000
F4	1.472	-1.141	0.000
H5	-0.316	-1.232	0.887
H6	-0.316	-1.232	-0.887
H7	0.509	1.131	-0.879
H8	0.509	1.131	0.879
H9	-1.565	2.251	0.000
H10	-2.002	0.788	-0.884
H11	-2.002	0.788	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5274	2.5337	1.3819	1.0899	1.0899	2.1435	2.1435	3.4827	2.7994	2.7994
C2	1.5274		1.5413	2.3832	2.1786	2.1786	1.0909	1.0909	2.1802	2.1893	2.1893
C3	2.5337	1.5413		3.7450	2.8066	2.8066	2.1750	2.1750	1.0908	1.0929	1.0929
F4	1.3819	2.3832	3.7450		1.9980	1.9980	2.6194	2.6194	4.5529	4.0709	4.0709
H5	1.0899	2.1786	2.8066	1.9980		1.7747	3.0628	2.5022	3.8044	3.1714	2.6309
H6	1.0899	2.1786	2.8066	1.9980	1.7747		2.5022	3.0628	3.8044	2.6309	3.1714
H7	2.1435	1.0909	2.1750	2.6194	3.0628	2.5022		1.7579	2.5159	2.5349	3.0874
H8	2.1435	1.0909	2.1750	2.6194	2.5022	3.0628	1.7579		2.5159	3.0874	2.5349
H9	3.4827	2.1802	1.0908	4.5529	3.8044	3.8044	2.5159	2.5159		1.7641	1.7641
H10	2.7994	2.1893	1.0929	4.0709	3.1714	2.6309	2.5349	3.0874	1.7641		1.7671
H11	2.7994	2.1893	1.0929	4.0709	2.6309	3.1714	3.0874	2.5349	1.7641	1.7671

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	111.316	C1	C2	H7	108.759
C1	C2	H8	108.759	C2	C1	F4	109.903
C2	C1	H5	111.599	C2	C1	H6	111.599
C2	C3	H9	110.683	C2	C3	H10	111.285
C2	C3	H11	111.285	C3	C2	H7	110.273
C3	C2	H8	110.273	F4	C1	H5	107.275
F4	C1	H6	107.275	H5	C1	H6	109.003
H7	C2	H8	107.356	H9	C3	H10	107.770
H9	C3	H11	107.770	H10	C3	H11	107.893

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.015
2	C	-0.028
3	C	-0.390
4	F	-0.313
5	H	0.106
6	H	0.106
7	H	0.094
8	H	0.094
9	H	0.141
10	H	0.102
11	H	0.102

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

	x	y	z	Total
	-2.042	0.822	0.000	2.202
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.980	2.688	0.000
y	2.688	-25.934	0.000
z	0.000	0.000	-24.269

Traceless
	x	y	z
x	-3.878	2.688	0.000
y	2.688	0.691	0.000
z	0.000	0.000	3.187

Polar
3z²-r²	6.375
x²-y²	-3.046
xy	2.688
xz	0.000
yz	0.000

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

	x	y	z
x	4.875	-0.297	0.000
y	-0.297	4.737	0.000
z	0.000	0.000	4.270

<r²> (average value of r²) Å²

<r²>	87.417
(<r²>)^1/2	9.350

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-44.403538
Energy at 298.15K
HF Energy	-44.403538
Nuclear repulsion energy	76.151243

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3318	2980	113.60	52.16	0.67	0.80
2	A	3304	2967	81.66	29.95	0.74	0.85
3	A	3281	2946	101.52	45.72	0.75	0.86
4	A	3269	2935	33.50	107.01	0.20	0.33
5	A	3261	2928	35.36	183.62	0.29	0.45
6	A	3227	2898	29.81	157.58	0.11	0.20
7	A	3215	2887	61.41	60.60	0.11	0.20
8	A	1654	1485	0.18	5.13	0.62	0.77
9	A	1633	1467	8.06	4.83	0.73	0.85
10	A	1623	1458	6.16	16.76	0.75	0.86
11	A	1608	1444	1.36	17.80	0.69	0.82
12	A	1563	1404	23.48	1.36	0.56	0.72
13	A	1556	1397	2.13	2.70	0.22	0.36
14	A	1495	1342	3.98	1.59	0.44	0.62
15	A	1408	1264	1.40	18.82	0.72	0.84
16	A	1374	1234	2.17	7.61	0.74	0.85
17	A	1273	1144	2.40	1.87	0.21	0.35
18	A	1216	1092	33.14	3.21	0.75	0.85
19	A	1173	1053	65.95	8.55	0.64	0.78
20	A	1054	947	50.23	6.61	0.75	0.85
21	A	987	886	4.14	0.91	0.74	0.85
22	A	927	832	4.27	14.69	0.16	0.28
23	A	817	734	1.39	1.41	0.43	0.61
24	A	504	452	5.64	0.58	0.75	0.86
25	A	331	297	1.27	0.43	0.34	0.50
26	A	235	211	1.79	0.03	0.34	0.51
27	A	147	132	3.34	0.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 22725.6 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 20407.6 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 HF/CEP-31G*

A	B	C
0.48608	0.16791	0.14225

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.809	0.503	0.305
C2	-0.591	0.660	-0.286
C3	-1.545	-0.479	0.119
F4	1.397	-0.655	-0.176
H5	1.457	1.331	0.024
H6	0.782	0.419	1.391
H7	-0.507	0.712	-1.373
H8	-0.987	1.621	0.054
H9	-2.533	-0.328	-0.319
H10	-1.166	-1.443	-0.221
H11	-1.661	-0.525	1.205

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5276	2.5569	1.3843	1.0890	1.0899	2.1422	2.1304	3.4999	2.8220	2.8223
C2	1.5276		1.5401	2.3863	2.1775	2.1806	1.0913	1.0934	2.1798	2.1818	2.1845
C3	2.5569	1.5401		2.9620	3.5069	2.7995	2.1729	2.1741	1.0916	1.0901	1.0932
F4	1.3843	2.3863	2.9620		1.9967	1.9974	2.6312	3.3039	3.9467	2.6825	3.3583
H5	1.0890	2.1775	3.5069	1.9967		1.7768	2.4883	2.4613	4.3355	3.8263	3.8159
H6	1.0899	2.1806	2.7995	1.9974	1.7768		3.0635	2.5218	3.8041	3.1404	2.6251
H7	2.1422	1.0913	2.1729	2.6312	2.4883	3.0635		1.7588	2.5102	2.5311	3.0833
H8	2.1304	1.0934	2.1741	3.3039	2.4613	2.5218	1.7588		2.5163	3.0820	2.5266
H9	3.4999	2.1798	1.0916	3.9467	4.3355	3.8041	2.5102	2.5163		1.7667	1.7667
H10	2.8220	2.1818	1.0901	2.6825	3.8263	3.1404	2.5311	3.0820	1.7667		1.7670
H11	2.8223	2.1845	1.0932	3.3583	3.8159	2.6251	3.0833	2.5266	1.7667	1.7670

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	112.912	C1	C2	H7	108.613
C1	C2	H8	107.593	C2	C1	F4	109.966
C2	C1	H5	111.545	C2	C1	H6	111.737
C2	C3	H9	110.686	C2	C3	H10	110.938
C2	C3	H11	110.966	C3	C2	H7	110.161
C3	C2	H8	110.139	F4	C1	H5	107.061
F4	C1	H6	107.061	H5	C1	H6	109.263
H7	C2	H8	107.228	H9	C3	H10	108.146
H9	C3	H11	107.928	H10	C3	H11	108.057

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.027
2	C	-0.042
3	C	-0.383
4	F	-0.326
5	H	0.138
6	H	0.110
7	H	0.094
8	H	0.080
9	H	0.134
10	H	0.127
11	H	0.094

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

	x	y	z	Total
	-1.106	1.705	0.600	2.119
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.304	1.999	0.791
y	1.999	-25.403	0.050
z	0.791	0.050	-24.476

Traceless
	x	y	z
x	-2.365	1.999	0.791
y	1.999	0.488	0.050
z	0.791	0.050	1.877

Polar
3z²-r²	3.754
x²-y²	-1.902
xy	1.999
xz	0.791
yz	0.050

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

	x	y	z
x	4.909	0.235	0.031
y	0.235	4.592	-0.029
z	0.031	-0.029	4.359

<r²> (average value of r²) Å²

<r²>	78.416
(<r²>)^1/2	8.855

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

using model chemistry: HF/CEP-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: HF/CEP-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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