CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	C1 gauche	¹A

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-215.451838
Energy at 298.15K	-215.459458
HF Energy	-215.451838
Nuclear repulsion energy	125.711359

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3102	1.15
2	A'	3364	2977	2.93
3	A'	3333	2950	2.17
4	A'	3239	2867	16.58
5	A'	1699	1504	3.46
6	A'	1679	1486	0.02
7	A'	1663	1472	0.34
8	A'	1581	1399	0.56
9	A'	1547	1369	9.27
10	A'	1443	1277	9.90
11	A'	1231	1090	10.22
12	A'	1188	1052	6.82
13	A'	1130	1000	0.47
14	A'	967	856	8.60
15	A'	451	399	1.47
16	A'	277	245	0.57
17	A"	3506	3102	2.49
18	A"	3473	3073	1.38
19	A"	3336	2952	14.50
20	A"	1692	1497	4.56
21	A"	1416	1253	0.04
22	A"	1367	1210	0.99
23	A"	1254	1110	1.42
24	A"	967	855	2.08
25	A"	804	711	4.34
26	A"	230	203	0.00
27	A"	110	97	0.84

Unscaled Zero Point Vibrational Energy (zpe) 23225.6 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 20554.6 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 B3PW91/STO-3G

A	B	C
0.88367	0.11940	0.11192

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.140	-0.800	0.000
C2	0.000	0.761	0.000
C3	-1.483	1.201	0.000
F4	1.486	-1.203	0.000
H5	-0.384	-1.208	0.898
H6	-0.384	-1.208	-0.898
H7	0.511	1.167	-0.889
H8	0.511	1.167	0.889
H9	-1.560	2.298	0.000
H10	-2.003	0.819	-0.891
H11	-2.003	0.819	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5673	2.5763	1.4054	1.1174	1.1174	2.1896	2.1896	3.5332	2.8296	2.8296
C2	1.5673		1.5472	2.4633	2.1988	2.1988	1.1026	1.1026	2.1896	2.1929	2.1929
C3	2.5763	1.5472		3.8207	2.7965	2.7965	2.1837	2.1837	1.0994	1.0997	1.0997
F4	1.4054	2.4633	3.8207		2.0747	2.0747	2.7125	2.7125	4.6407	4.1301	4.1301
H5	1.1174	2.1988	2.7965	2.0747		1.7967	3.1043	2.5380	3.8056	3.1519	2.5947
H6	1.1174	2.1988	2.7965	2.0747	1.7967		2.5380	3.1043	3.8056	2.5947	3.1519
H7	2.1896	1.1026	2.1837	2.7125	3.1043	2.5380		1.7784	2.5217	2.5375	3.0997
H8	2.1896	1.1026	2.1837	2.7125	2.5380	3.1043	1.7784		2.5217	3.0997	2.5375
H9	3.5332	2.1896	1.0994	4.6407	3.8056	3.8056	2.5217	2.5217		1.7819	1.7819
H10	2.8296	2.1929	1.0997	4.1301	3.1519	2.5947	2.5375	3.0997	1.7819		1.7820
H11	2.8296	2.1929	1.0997	4.1301	2.5947	3.1519	3.0997	2.5375	1.7819	1.7820

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	111.624	C1	C2	H7	108.947
C1	C2	H8	108.947	C2	C1	F4	111.807
C2	C1	H5	108.812	C2	C1	H6	108.812
C2	C3	H9	110.508	C2	C3	H10	110.754
C2	C3	H11	110.754	C3	C2	H7	109.860
C3	C2	H8	109.860	F4	C1	H5	110.126
F4	C1	H6	110.126	H5	C1	H6	107.023
H7	C2	H8	107.504	H9	C3	H10	108.245
H9	C3	H11	108.245	H10	C3	H11	108.243

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.038
2	C	-0.148
3	C	-0.231
4	F	-0.108
5	H	0.068
6	H	0.068
7	H	0.078
8	H	0.078
9	H	0.080
10	H	0.077
11	H	0.077

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

	x	y	z	Total
	-0.927	0.421	0.000	1.018
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.764	1.240	0.000
y	1.240	-23.682	0.000
z	0.000	0.000	-22.850

Traceless
	x	y	z
x	-1.498	1.240	0.000
y	1.240	0.125	0.000
z	0.000	0.000	1.373

Polar
3z²-r²	2.746
x²-y²	-1.082
xy	1.240
xz	0.000
yz	0.000

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

	x	y	z
x	2.779	-0.240	0.000
y	-0.240	2.606	0.000
z	0.000	0.000	2.365

<r²> (average value of r²) Å²

<r²>	105.359
(<r²>)^1/2	10.264

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-215.451822
Energy at 298.15K
HF Energy	-215.451822
Nuclear repulsion energy	127.982339

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3507	3104	1.29
2	A	3506	3102	1.72
3	A	3471	3072	1.20
4	A	3363	2976	4.53
5	A	3335	2952	9.91
6	A	3333	2950	4.91
7	A	3239	2867	17.31
8	A	1696	1501	4.01
9	A	1688	1494	4.08
10	A	1669	1477	0.66
11	A	1660	1469	0.81
12	A	1580	1399	1.56
13	A	1527	1351	14.34
14	A	1501	1328	4.26
15	A	1400	1239	0.94
16	A	1355	1199	2.20
17	A	1251	1108	6.15
18	A	1232	1090	3.63
19	A	1180	1044	8.42
20	A	1085	961	6.49
21	A	991	877	2.91
22	A	929	822	2.51
23	A	831	736	4.11
24	A	486	430	0.66
25	A	304	269	0.55
26	A	197	175	0.33
27	A	116	103	0.65

Unscaled Zero Point Vibrational Energy (zpe) 23215.8 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 20545.9 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/STO-3G

A	B	C
0.47356	0.16145	0.13669

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.816	0.511	0.295
C2	-0.631	0.665	-0.289
C3	-1.557	-0.504	0.122
F4	1.448	-0.654	-0.172
H5	1.414	1.412	0.012
H6	0.754	0.493	1.410
H7	-0.568	0.722	-1.388
H8	-1.045	1.621	0.071
H9	-2.552	-0.388	-0.330
H10	-1.134	-1.463	-0.213
H11	-1.675	-0.543	1.215

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5673	2.5864	1.4052	1.1176	1.1175	2.1887	2.1784	3.5414	2.8206	2.8564
C2	1.5673		1.5469	2.4646	2.1974	2.1988	1.1027	1.1027	2.1914	2.1876	2.1927
C3	2.5864	1.5469		3.0230	3.5366	2.8274	2.1822	2.1870	1.0994	1.0995	1.0996
F4	1.4052	2.4646	3.0230		2.0742	2.0735	2.7267	3.3840	4.0124	2.7065	3.4188
H5	1.1176	2.1974	3.5366	2.0742		1.7986	2.5225	2.4683	4.3687	3.8479	3.8477
H6	1.1175	2.1988	2.8274	2.0735	1.7986		3.1035	2.5111	3.8388	3.1660	2.6477
H7	2.1887	1.1027	2.1822	2.7267	2.5225	3.1035		1.7792	2.5080	2.5446	3.0981
H8	2.1784	1.1027	2.1870	3.3840	2.4683	2.5111	1.7792		2.5436	3.0984	2.5274
H9	3.5414	2.1914	1.0994	4.0124	4.3687	3.8388	2.5080	2.5436		1.7832	1.7829
H10	2.8206	2.1876	1.0995	2.7065	3.8479	3.1660	2.5446	3.0984	1.7832		1.7820
H11	2.8564	2.1927	1.0996	3.4188	3.8477	2.6477	3.0981	2.5274	1.7829	1.7820

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	112.304	C1	C2	H7	108.876
C1	C2	H8	108.083	C2	C1	F4	111.903
C2	C1	H5	108.700	C2	C1	H6	108.815
C2	C3	H9	110.666	C2	C3	H10	110.359
C2	C3	H11	110.760	C3	C2	H7	109.758
C3	C2	H8	110.130	F4	C1	H5	110.086
F4	C1	H6	110.040	H5	C1	H6	107.166
H7	C2	H8	107.558	H9	C3	H10	108.373
H9	C3	H11	108.347	H10	C3	H11	108.254

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.039
2	C	-0.147
3	C	-0.232
4	F	-0.108
5	H	0.068
6	H	0.068
7	H	0.077
8	H	0.077
9	H	0.078
10	H	0.081
11	H	0.076

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

	x	y	z	Total
	-0.538	0.763	0.253	0.968
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.241	0.844	0.310
y	0.844	-23.246	0.034
z	0.310	0.034	-22.912

Traceless
	x	y	z
x	-1.162	0.844	0.310
y	0.844	0.330	0.034
z	0.310	0.034	0.832

Polar
3z²-r²	1.664
x²-y²	-0.994
xy	0.844
xz	0.310
yz	0.034

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

	x	y	z
x	2.706	-0.014	-0.016
y	-0.014	2.606	0.067
z	-0.016	0.067	2.405

<r²> (average value of r²) Å²

<r²>	93.529
(<r²>)^1/2	9.671

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

using model chemistry: B3PW91/STO-3G

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/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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