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 B2PLYP/3-21G*

	hartrees
Energy at 0K	-216.891585
Energy at 298.15K	-216.899465
HF Energy	-216.761799
Nuclear repulsion energy	126.879660

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 B2PLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3151	24.67
2	A'	3099	3099	23.57
3	A'	3076	3076	24.72
4	A'	3070	3070	21.24
5	A'	1611	1611	1.32
6	A'	1591	1591	6.16
7	A'	1579	1579	2.15
8	A'	1492	1492	16.28
9	A'	1469	1469	4.77
10	A'	1386	1386	0.24
11	A'	1165	1165	0.72
12	A'	1072	1072	50.79
13	A'	1026	1026	2.60
14	A'	913	913	12.06
15	A'	441	441	4.79
16	A'	259	259	4.38
17	A"	3154	3154	64.34
18	A"	3127	3127	0.04
19	A"	3105	3105	25.34
20	A"	1591	1591	9.62
21	A"	1379	1379	0.65
22	A"	1316	1316	0.01
23	A"	1226	1226	0.46
24	A"	947	947	2.37
25	A"	803	803	3.06
26	A"	243	243	0.00
27	A"	140	140	3.29

Unscaled Zero Point Vibrational Energy (zpe) 21713.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21713.8 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 B2PLYP/3-21G*

A	B	C
0.89287	0.12273	0.11488

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.113	-0.790	0.000
C2	0.000	0.732	0.000
C3	-1.475	1.180	0.000
F4	1.491	-1.159	0.000
H5	-0.370	-1.206	0.889
H6	-0.370	-1.206	-0.889
H7	0.517	1.119	-0.883
H8	0.517	1.119	0.883
H9	-1.548	2.270	0.000
H10	-1.994	0.803	-0.887
H11	-1.994	0.803	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5263	2.5302	1.4264	1.0943	1.0943	2.1416	2.1416	3.4817	2.7869	2.7869
C2	1.5263		1.5415	2.4082	2.1647	2.1647	1.0935	1.0935	2.1821	2.1838	2.1838
C3	2.5302	1.5415		3.7772	2.7757	2.7757	2.1794	2.1794	1.0925	1.0944	1.0944
F4	1.4264	2.4082	3.7772		2.0633	2.0633	2.6303	2.6303	4.5819	4.0969	4.0969
H5	1.0943	2.1647	2.7757	2.0633		1.7780	3.0551	2.4890	3.7765	3.1353	2.5839
H6	1.0943	2.1647	2.7757	2.0633	1.7780		2.4890	3.0551	3.7765	2.5839	3.1353
H7	2.1416	1.0935	2.1794	2.6303	3.0551	2.4890		1.7654	2.5234	2.5307	3.0881
H8	2.1416	1.0935	2.1794	2.6303	2.4890	3.0551	1.7654		2.5234	3.0881	2.5307
H9	3.4817	2.1821	1.0925	4.5819	3.7765	3.7765	2.5234	2.5234		1.7708	1.7708
H10	2.7869	2.1838	1.0944	4.0969	3.1353	2.5839	2.5307	3.0881	1.7708		1.7739
H11	2.7869	2.1838	1.0944	4.0969	2.5839	3.1353	3.0881	2.5307	1.7708	1.7739

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	111.124	C1	C2	H7	108.533
C1	C2	H8	108.533	C2	C1	F4	109.246
C2	C1	H5	110.293	C2	C1	H6	110.293
C2	C3	H9	110.719	C2	C3	H10	110.741
C2	C3	H11	110.741	C3	C2	H7	110.449
C3	C2	H8	110.449	F4	C1	H5	109.165
F4	C1	H6	109.165	H5	C1	H6	108.655
H7	C2	H8	107.653	H9	C3	H10	108.134
H9	C3	H11	108.134	H10	C3	H11	108.272

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.023
2	C	-0.446
3	C	-0.564
4	F	-0.320
5	H	0.179
6	H	0.179
7	H	0.208
8	H	0.208
9	H	0.201
10	H	0.189
11	H	0.189

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

	x	y	z	Total
	-1.810	0.753	0.000	1.960
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.276	2.263	0.000
y	2.263	-25.933	0.000
z	0.000	0.000	-24.744

Traceless
	x	y	z
x	-2.938	2.263	0.000
y	2.263	0.578	0.000
z	0.000	0.000	2.360

Polar
3z²-r²	4.721
x²-y²	-2.344
xy	2.263
xz	0.000
yz	0.000

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

	x	y	z
x	4.744	-0.230	0.000
y	-0.230	4.605	0.000
z	0.000	0.000	4.331

<r²> (average value of r²) Å²

<r²>	104.708
(<r²>)^1/2	10.233

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP/3-21G*

	hartrees
Energy at 0K	-216.893011
Energy at 298.15K
HF Energy	-216.762998
Nuclear repulsion energy	130.108285

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 B2PLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3178	15.40
2	A	3152	3152	46.65
3	A	3133	3133	19.37
4	A	3120	3120	37.38
5	A	3092	3092	9.23
6	A	3083	3083	16.29
7	A	3077	3077	38.77
8	A	1605	1605	2.44
9	A	1602	1602	6.39
10	A	1582	1582	7.80
11	A	1563	1563	3.26
12	A	1483	1483	9.80
13	A	1461	1461	10.93
14	A	1433	1433	0.58
15	A	1355	1355	0.45
16	A	1306	1306	0.25
17	A	1213	1213	0.82
18	A	1152	1152	8.30
19	A	1079	1079	22.85
20	A	1007	1007	25.27
21	A	962	962	8.04
22	A	878	878	3.68
23	A	803	803	1.53
24	A	490	490	2.32
25	A	316	316	2.45
26	A	255	255	3.48
27	A	163	163	2.82

Unscaled Zero Point Vibrational Energy (zpe) 21771.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21771.0 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 B2PLYP/3-21G*

A	B	C
0.44756	0.18064	0.14640

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.804	0.555	0.279
C2	-0.613	0.703	-0.272
C3	-1.466	-0.520	0.123
F4	1.334	-0.698	-0.166
H5	1.455	1.360	-0.072
H6	0.788	0.559	1.373
H7	-0.560	0.776	-1.362
H8	-1.049	1.631	0.109
H9	-2.443	-0.500	-0.364
H10	-0.929	-1.421	-0.177
H11	-1.616	-0.551	1.207

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5280	2.5168	1.4317	1.0932	1.0939	2.1459	2.1492	3.4746	2.6678	2.8181
C2	1.5280		1.5424	2.4008	2.1798	2.1661	1.0939	1.0940	2.1918	2.1490	2.1829
C3	2.5168	1.5424		2.8202	3.4796	2.7944	2.1700	2.1910	1.0922	1.0910	1.0945
F4	1.4317	2.4008	2.8202		2.0635	2.0608	2.6816	3.3430	3.7875	2.3753	3.2570
H5	1.0932	2.1798	3.4796	2.0635		1.7820	2.4631	2.5256	4.3295	3.6645	3.8369
H6	1.0939	2.1661	2.7944	2.0608	1.7820		3.0575	2.4740	3.8186	3.0452	2.6534
H7	2.1459	1.0939	2.1700	2.6816	2.4631	3.0575		1.7707	2.4846	2.5236	3.0787
H8	2.1492	1.0940	2.1910	3.3430	2.5256	2.4740	1.7707		2.5899	3.0675	2.5070
H9	3.4746	2.1918	1.0922	3.7875	4.3295	3.8186	2.4846	2.5899		1.7825	1.7759
H10	2.6678	2.1490	1.0910	2.3753	3.6645	3.0452	2.5236	3.0675	1.7825		1.7737
H11	2.8181	2.1829	1.0945	3.2570	3.8369	2.6534	3.0787	2.5070	1.7759	1.7737

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	110.111	C1	C2	H7	108.730
C1	C2	H8	108.982	C2	C1	F4	108.375
C2	C1	H5	111.446	C2	C1	H6	110.318
C2	C3	H9	111.450	C2	C3	H10	108.165
C2	C3	H11	110.603	C3	C2	H7	109.625
C3	C2	H8	111.278	F4	C1	H5	108.885
F4	C1	H6	108.628	H5	C1	H6	109.131
H7	C2	H8	108.054	H9	C3	H10	109.462
H9	C3	H11	108.610	H10	C3	H11	108.498

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.033
2	C	-0.447
3	C	-0.549
4	F	-0.315
5	H	0.185
6	H	0.182
7	H	0.207
8	H	0.190
9	H	0.188
10	H	0.210
11	H	0.183

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

	x	y	z	Total
	-0.769	1.549	0.460	1.790
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.761	1.876	0.610
y	1.876	-25.464	0.074
z	0.610	0.074	-24.813

Traceless
	x	y	z
x	-1.623	1.876	0.610
y	1.876	0.323	0.074
z	0.610	0.074	1.300

Polar
3z²-r²	2.601
x²-y²	-1.297
xy	1.876
xz	0.610
yz	0.074

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

	x	y	z
x	4.746	0.198	0.006
y	0.198	4.531	0.013
z	0.006	0.013	4.377

<r²> (average value of r²) Å²

<r²>	90.125
(<r²>)^1/2	9.493

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

using model chemistry: B2PLYP/3-21G*

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: B2PLYP/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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