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 B97D3/6-31+G**

	hartrees
Energy at 0K	-218.269505
Energy at 298.15K	-218.277232
HF Energy	-218.269505
Nuclear repulsion energy	126.883009

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	3018	34.50
2	A'	2999	2947	54.55
3	A'	2987	2935	42.69
4	A'	2982	2931	14.11
5	A'	1491	1465	5.77
6	A'	1481	1456	1.82
7	A'	1471	1446	0.46
8	A'	1395	1371	13.18
9	A'	1386	1362	4.79
10	A'	1303	1280	1.57
11	A'	1113	1093	0.82
12	A'	1016	998	23.36
13	A'	984	968	112.83
14	A'	883	868	9.02
15	A'	438	430	7.05
16	A'	265	261	4.00
17	A"	3065	3012	96.12
18	A"	3044	2992	3.68
19	A"	3026	2974	6.42
20	A"	1480	1455	8.28
21	A"	1290	1268	0.19
22	A"	1240	1219	0.19
23	A"	1161	1141	1.03
24	A"	880	865	1.43
25	A"	754	741	1.78
26	A"	228	224	0.00
27	A"	117	115	3.59

Unscaled Zero Point Vibrational Energy (zpe) 20774.0 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 20416.7 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 B97D3/6-31+G**

A	B	C
0.89820	0.12245	0.11479

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.118	-0.781	0.000
C2	0.000	0.737	0.000
C3	-1.471	1.183	0.000
F4	1.480	-1.173	0.000
H5	-0.342	-1.223	0.897
H6	-0.342	-1.223	-0.897
H7	0.519	1.134	-0.885
H8	0.519	1.134	0.885
H9	-1.547	2.278	0.000
H10	-2.003	0.811	-0.888
H11	-2.003	0.811	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5222	2.5266	1.4168	1.1007	1.1007	2.1472	2.1472	3.4829	2.7969	2.7969
C2	1.5222		1.5376	2.4158	2.1820	2.1820	1.0999	1.0999	2.1838	2.1921	2.1921
C3	2.5266	1.5376		3.7762	2.8049	2.8049	2.1784	2.1784	1.0977	1.0998	1.0998
F4	1.4168	2.4158	3.7762		2.0314	2.0314	2.6513	2.6513	4.5903	4.1053	4.1053
H5	1.1007	2.1820	2.8049	2.0314		1.7934	3.0774	2.5093	3.8095	3.1752	2.6258
H6	1.1007	2.1820	2.8049	2.0314	1.7934		2.5093	3.0774	3.8095	2.6258	3.1752
H7	2.1472	1.0999	2.1784	2.6513	3.0774	2.5093		1.7697	2.5215	2.5417	3.0992
H8	2.1472	1.0999	2.1784	2.6513	2.5093	3.0774	1.7697		2.5215	3.0992	2.5417
H9	3.4829	2.1838	1.0977	4.5903	3.8095	3.8095	2.5215	2.5215		1.7743	1.7743
H10	2.7969	2.1921	1.0998	4.1053	3.1752	2.6258	2.5417	3.0992	1.7743		1.7769
H11	2.7969	2.1921	1.0998	4.1053	2.6258	3.1752	3.0992	2.5417	1.7743	1.7769

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	111.331	C1	C2	H7	108.882
C1	C2	H8	108.882	C2	C1	F4	110.521
C2	C1	H5	111.582	C2	C1	H6	111.582
C2	C3	H9	110.822	C2	C3	H10	111.354
C2	C3	H11	111.354	C3	C2	H7	110.259
C3	C2	H8	110.259	F4	C1	H5	106.917
F4	C1	H6	106.917	H5	C1	H6	109.105
H7	C2	H8	107.117	H9	C3	H10	107.686
H9	C3	H11	107.686	H10	C3	H11	107.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.055
2	C	-0.199
3	C	-0.512
4	F	-0.317
5	H	0.141
6	H	0.141
7	H	0.164
8	H	0.164
9	H	0.163
10	H	0.155
11	H	0.155

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

	x	y	z	Total
	-1.975	0.936	0.000	2.185
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.121	2.466	0.000
y	2.466	-26.279	0.000
z	0.000	0.000	-24.897

Traceless
	x	y	z
x	-3.533	2.466	0.000
y	2.466	0.729	0.000
z	0.000	0.000	2.803

Polar
3z²-r²	5.607
x²-y²	-2.842
xy	2.466
xz	0.000
yz	0.000

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

	x	y	z
x	6.114	-0.363	0.000
y	-0.363	5.919	0.000
z	0.000	0.000	5.262

<r²> (average value of r²) Å²

<r²>	105.201
(<r²>)^1/2	10.257

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-218.269602
Energy at 298.15K
HF Energy	-218.269602
Nuclear repulsion energy	128.998138

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	3028	29.08
2	A	3062	3009	57.78
3	A	3046	2993	49.97
4	A	3024	2972	17.71
5	A	2989	2938	19.84
6	A	2987	2936	62.50
7	A	2976	2925	21.96
8	A	1485	1459	7.72
9	A	1483	1458	4.01
10	A	1471	1446	5.56
11	A	1451	1426	2.96
12	A	1395	1371	9.33
13	A	1380	1356	9.06
14	A	1350	1327	1.72
15	A	1276	1254	0.87
16	A	1241	1220	0.66
17	A	1147	1127	1.29
18	A	1095	1076	4.34
19	A	1044	1026	37.97
20	A	941	925	75.13
21	A	903	887	9.48
22	A	851	836	5.62
23	A	751	738	1.25
24	A	467	459	4.28
25	A	312	307	1.20
26	A	206	202	1.65
27	A	135	132	2.48

Unscaled Zero Point Vibrational Energy (zpe) 20773.5 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 20416.2 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 B97D3/6-31+G**

A	B	C
0.48291	0.16399	0.13943

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.792	0.519	0.306
C2	-0.602	0.645	-0.293
C3	-1.555	-0.485	0.119
F4	1.435	-0.652	-0.172
H5	1.433	1.368	0.026
H6	0.756	0.433	1.403
H7	-0.513	0.694	-1.389
H8	-1.004	1.619	0.034
H9	-2.551	-0.338	-0.320
H10	-1.176	-1.459	-0.214
H11	-1.671	-0.524	1.212

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5218	2.5596	1.4190	1.0998	1.1010	2.1455	2.1235	3.5073	2.8383	2.8242
C2	1.5218		1.5352	2.4180	2.1826	2.1822	1.1006	1.1030	2.1836	2.1831	2.1855
C3	2.5596	1.5352		3.0088	3.5173	2.7983	2.1792	2.1769	1.0983	1.0973	1.1001
F4	1.4190	2.4180	3.0088		2.0297	2.0292	2.6620	3.3393	4.0009	2.7329	3.4029
H5	1.0998	2.1826	3.5173	2.0297		1.7966	2.4986	2.4502	4.3478	3.8544	3.8239
H6	1.1010	2.1822	2.7983	2.0292	1.7966		3.0771	2.5254	3.8075	3.1505	2.6156
H7	2.1455	1.1006	2.1792	2.6620	2.4986	3.0771		1.7668	2.5218	2.5404	3.0966
H8	2.1235	1.1030	2.1769	3.3393	2.4502	2.5254	1.7668		2.5198	3.0933	2.5349
H9	3.5073	2.1836	1.0983	4.0009	4.3478	3.8075	2.5218	2.5198		1.7774	1.7770
H10	2.8383	2.1831	1.0973	2.7329	3.8544	3.1505	2.5404	3.0933	1.7774		1.7766
H11	2.8242	2.1855	1.1001	3.4029	3.8239	2.6156	3.0966	2.5349	1.7770	1.7766

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	113.709	C1	C2	H7	108.739
C1	C2	H8	106.915	C2	C1	F4	110.565
C2	C1	H5	111.715	C2	C1	H6	111.605
C2	C3	H9	110.931	C2	C3	H10	110.952
C2	C3	H11	110.974	C3	C2	H7	110.452
C3	C2	H8	110.127	F4	C1	H5	106.690
F4	C1	H6	106.582	H5	C1	H6	109.439
H7	C2	H8	106.599	H9	C3	H10	108.094
H9	C3	H11	107.859	H10	C3	H11	107.898

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.020
2	C	-0.219
3	C	-0.517
4	F	-0.316
5	H	0.140
6	H	0.137
7	H	0.165
8	H	0.151
9	H	0.154
10	H	0.176
11	H	0.151

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

	x	y	z	Total
	-1.182	1.594	0.513	2.050
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.634	1.951	0.785
y	1.951	-25.772	-0.009
z	0.785	-0.009	-25.092

Traceless
	x	y	z
x	-2.201	1.951	0.785
y	1.951	0.590	-0.009
z	0.785	-0.009	1.611

Polar
3z²-r²	3.222
x²-y²	-1.861
xy	1.951
xz	0.785
yz	-0.009

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

	x	y	z
x	6.170	0.200	0.062
y	0.200	5.732	-0.036
z	0.062	-0.036	5.456

<r²> (average value of r²) Å²

<r²>	93.875
(<r²>)^1/2	9.689

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

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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