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 B3LYP/CEP-121G*

	hartrees
Energy at 0K	-45.366850
Energy at 298.15K	-45.374609
HF Energy	-45.366850
Nuclear repulsion energy	74.212992

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	2996	47.04
2	A'	3030	2937	66.63
3	A'	3022	2930	29.14
4	A'	3013	2920	18.99
5	A'	1528	1481	4.93
6	A'	1517	1470	2.84
7	A'	1502	1456	0.29
8	A'	1432	1388	18.22
9	A'	1422	1379	0.52
10	A'	1329	1288	2.06
11	A'	1128	1093	1.14
12	A'	1040	1008	93.55
13	A'	1014	983	33.86
14	A'	889	861	8.06
15	A'	438	425	6.49
16	A'	263	255	4.01
17	A"	3092	2998	133.55
18	A"	3071	2977	0.00
19	A"	3055	2961	3.49
20	A"	1513	1467	7.54
21	A"	1312	1272	0.16
22	A"	1263	1225	0.17
23	A"	1187	1150	1.77
24	A"	888	861	1.46
25	A"	760	737	1.40
26	A"	229	222	0.01
27	A"	120	116	3.51

Unscaled Zero Point Vibrational Energy (zpe) 21072.2 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 20427.4 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 B3LYP/CEP-121G*

A	B	C
0.89589	0.12194	0.11428

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.792	0.000
C2	0.000	0.734	0.000
C3	-1.475	1.192	0.000
F4	1.481	-1.170	0.000
H5	-0.339	-1.234	0.895
H6	-0.339	-1.234	-0.895
H7	0.521	1.128	-0.883
H8	0.521	1.128	0.883
H9	-1.543	2.286	0.000
H10	-2.011	0.826	-0.887
H11	-2.011	0.826	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5301	2.5456	1.4126	1.0991	1.0991	2.1505	2.1505	3.4986	2.8189	2.8189
C2	1.5301		1.5449	2.4119	2.1880	2.1880	1.0985	1.0985	2.1889	2.1996	2.1996
C3	2.5456	1.5449		3.7841	2.8239	2.8239	2.1840	2.1840	1.0967	1.0986	1.0986
F4	1.4126	2.4119	3.7841		2.0299	2.0299	2.6421	2.6421	4.5924	4.1190	4.1190
H5	1.0991	2.1880	2.8239	2.0299		1.7903	3.0788	2.5133	3.8263	3.1960	2.6529
H6	1.0991	2.1880	2.8239	2.0299	1.7903		2.5133	3.0788	3.8263	2.6529	3.1960
H7	2.1505	1.0985	2.1840	2.6421	3.0788	2.5133		1.7664	2.5262	2.5494	3.1038
H8	2.1505	1.0985	2.1840	2.6421	2.5133	3.0788	1.7664		2.5262	3.1038	2.5494
H9	3.4986	2.1889	1.0967	4.5924	3.8263	3.8263	2.5262	2.5262		1.7712	1.7712
H10	2.8189	2.1996	1.0986	4.1190	3.1960	2.6529	2.5494	3.1038	1.7712		1.7745
H11	2.8189	2.1996	1.0986	4.1190	2.6529	3.1960	3.1038	2.5494	1.7712	1.7745

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	111.754	C1	C2	H7	108.681
C1	C2	H8	108.681	C2	C1	F4	110.033
C2	C1	H5	111.598	C2	C1	H6	111.598
C2	C3	H9	110.766	C2	C3	H10	111.510
C2	C3	H11	111.510	C3	C2	H7	110.279
C3	C2	H8	110.279	F4	C1	H5	107.178
F4	C1	H6	107.178	H5	C1	H6	109.060
H7	C2	H8	107.030	H9	C3	H10	107.568
H9	C3	H11	107.568	H10	C3	H11	107.729

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.000
2	C	-0.254
3	C	-0.542
4	F	-0.299
5	H	0.134
6	H	0.134
7	H	0.163
8	H	0.163
9	H	0.179
10	H	0.160
11	H	0.160

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

	x	y	z	Total
	-1.873	0.847	0.000	2.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.813	2.382	0.000
y	2.382	-26.146	0.000
z	0.000	0.000	-24.746

Traceless
	x	y	z
x	-3.367	2.382	0.000
y	2.382	0.634	0.000
z	0.000	0.000	2.733

Polar
3z²-r²	5.466
x²-y²	-2.667
xy	2.382
xz	0.000
yz	0.000

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

	x	y	z
x	5.774	-0.299	0.000
y	-0.299	5.726	0.000
z	0.000	0.000	5.248

<r²> (average value of r²) Å²

<r²>	88.796
(<r²>)^1/2	9.423

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-45.367189
Energy at 298.15K
HF Energy	-45.367189
Nuclear repulsion energy	75.499838

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3008	41.71
2	A	3085	2991	97.26
3	A	3078	2983	40.11
4	A	3051	2957	23.87
5	A	3025	2933	40.65
6	A	3017	2925	36.40
7	A	3009	2917	26.53
8	A	1521	1474	1.27
9	A	1518	1472	9.02
10	A	1505	1459	6.52
11	A	1484	1439	2.60
12	A	1430	1386	12.13
13	A	1416	1372	7.69
14	A	1376	1334	1.45
15	A	1297	1257	0.82
16	A	1265	1227	0.79
17	A	1170	1134	1.69
18	A	1114	1080	9.55
19	A	1065	1032	49.74
20	A	965	935	55.66
21	A	913	885	4.89
22	A	858	832	4.05
23	A	761	737	0.81
24	A	468	454	4.54
25	A	309	299	1.08
26	A	210	204	1.64
27	A	137	133	2.66

Unscaled Zero Point Vibrational Energy (zpe) 21074.4 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 20429.5 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 B3LYP/CEP-121G*

A	B	C
0.47670	0.16552	0.13984

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.804	0.520	0.303
C2	-0.600	0.659	-0.288
C3	-1.550	-0.487	0.120
F4	1.417	-0.662	-0.172
H5	1.451	1.358	0.009
H6	0.777	0.449	1.400
H7	-0.516	0.710	-1.383
H8	-1.005	1.627	0.045
H9	-2.541	-0.355	-0.334
H10	-1.155	-1.456	-0.204
H11	-1.683	-0.524	1.210

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5296	2.5671	1.4148	1.0984	1.0993	2.1491	2.1360	3.5155	2.8282	2.8452
C2	1.5296		1.5431	2.4143	2.1874	2.1884	1.0991	1.1013	2.1899	2.1876	2.1940
C3	2.5671	1.5431		2.9871	3.5246	2.8160	2.1818	2.1848	1.0973	1.0959	1.0989
F4	1.4148	2.4143	2.9871		2.0288	2.0289	2.6617	3.3401	3.9733	2.6916	3.3970
H5	1.0984	2.1874	3.5246	2.0288		1.7928	2.4950	2.4705	4.3574	3.8408	3.8472
H6	1.0993	2.1884	2.8160	2.0289	1.7928		3.0791	2.5296	3.8287	3.1515	2.6516
H7	2.1491	1.0991	2.1818	2.6617	2.4950	3.0791		1.7660	2.5171	2.5470	3.0994
H8	2.1360	1.1013	2.1848	3.3401	2.4705	2.5296	1.7660		2.5365	3.0970	2.5386
H9	3.5155	2.1899	1.0973	3.9733	4.3574	3.8287	2.5171	2.5365		1.7749	1.7745
H10	2.8282	2.1876	1.0959	2.6916	3.8408	3.1515	2.5470	3.0970	1.7749		1.7746
H11	2.8452	2.1940	1.0989	3.3970	3.8472	2.6516	3.0994	2.5386	1.7745	1.7746

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	113.327	C1	C2	H7	108.570
C1	C2	H8	107.436	C2	C1	F4	110.098
C2	C1	H5	111.629	C2	C1	H6	111.653
C2	C3	H9	110.943	C2	C3	H10	110.842
C2	C3	H11	111.175	C3	C2	H7	110.199
C3	C2	H8	110.305	F4	C1	H5	106.986
F4	C1	H6	106.939	H5	C1	H6	109.322
H7	C2	H8	106.754	H9	C3	H10	108.048
H9	C3	H11	107.793	H10	C3	H11	107.901

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.001
2	C	-0.256
3	C	-0.537
4	F	-0.306
5	H	0.152
6	H	0.133
7	H	0.162
8	H	0.148
9	H	0.172
10	H	0.181
11	H	0.153

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

	x	y	z	Total
	-1.051	1.559	0.496	1.945
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.347	1.838	0.722
y	1.838	-25.614	0.035
z	0.722	0.035	-24.934

Traceless
	x	y	z
x	-2.073	1.838	0.722
y	1.838	0.526	0.035
z	0.722	0.035	1.547

Polar
3z²-r²	3.094
x²-y²	-1.733
xy	1.838
xz	0.722
yz	0.035

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

	x	y	z
x	5.892	0.246	0.045
y	0.246	5.513	-0.029
z	0.045	-0.029	5.348

<r²> (average value of r²) Å²

<r²>	79.533
(<r²>)^1/2	8.918

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

using model chemistry: B3LYP/CEP-121G*

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/CEP-121G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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