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 HF/STO-3G

	hartrees
Energy at 0K	-214.333867
Energy at 298.15K	-214.341743
HF Energy	-214.333867
Nuclear repulsion energy	127.154745

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3065	1.16
2	A'	3612	2949	2.05
3	A'	3570	2915	1.97
4	A'	3544	2893	7.39
5	A'	1846	1507	1.10
6	A'	1829	1494	0.41
7	A'	1816	1483	0.25
8	A'	1747	1427	2.81
9	A'	1724	1407	3.71
10	A'	1586	1295	19.26
11	A'	1372	1120	6.31
12	A'	1312	1071	1.65
13	A'	1234	1008	0.30
14	A'	1059	865	4.59
15	A'	491	401	2.19
16	A'	305	249	1.33
17	A"	3753	3064	2.58
18	A"	3727	3043	1.32
19	A"	3654	2984	7.45
20	A"	1836	1499	2.41
21	A"	1545	1261	0.01
22	A"	1492	1218	1.40
23	A"	1370	1118	4.08
24	A"	1051	858	2.15
25	A"	873	712	1.37
26	A"	245	200	0.00
27	A"	118	96	1.42

Unscaled Zero Point Vibrational Energy (zpe) 25231.5 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 20601.6 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/STO-3G

A	B	C
0.90206	0.12210	0.11440

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.140	-0.797	0.000
C2	0.000	0.748	0.000
C3	-1.476	1.188	0.000
F4	1.472	-1.177	0.000
H5	-0.360	-1.213	0.886
H6	-0.360	-1.213	-0.886
H7	0.504	1.148	-0.877
H8	0.504	1.148	0.877
H9	-1.549	2.271	0.000
H10	-1.989	0.812	-0.880
H11	-1.989	0.812	0.880

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5514	2.5593	1.3853	1.0988	1.0988	2.1646	2.1646	3.5019	2.8103	2.8103
C2	1.5514		1.5398	2.4238	2.1814	2.1814	1.0883	1.0883	2.1718	2.1762	2.1762
C3	2.5593	1.5398		3.7794	2.7913	2.7913	2.1663	2.1663	1.0857	1.0861	1.0861
F4	1.3853	2.4238	3.7794		2.0352	2.0352	2.6672	2.6672	4.5843	4.0883	4.0883
H5	1.0988	2.1814	2.7913	2.0352		1.7718	3.0706	2.5137	3.7858	3.1421	2.5988
H6	1.0988	2.1814	2.7913	2.0352	1.7718		2.5137	3.0706	3.7858	2.5988	3.1421
H7	2.1646	1.0883	2.1663	2.6672	3.0706	2.5137		1.7550	2.4991	2.5163	3.0694
H8	2.1646	1.0883	2.1663	2.6672	2.5137	3.0706	1.7550		2.4991	3.0694	2.5163
H9	3.5019	2.1718	1.0857	4.5843	3.7858	3.7858	2.4991	2.4991		1.7601	1.7601
H10	2.8103	2.1762	1.0861	4.0883	3.1421	2.5988	2.5163	3.0694	1.7601		1.7604
H11	2.8103	2.1762	1.0861	4.0883	2.5988	3.1421	3.0694	2.5163	1.7601	1.7604

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	111.767	C1	C2	H7	108.908
C1	C2	H8	108.908	C2	C1	F4	111.121
C2	C1	H5	109.606	C2	C1	H6	109.606
C2	C3	H9	110.423	C2	C3	H10	110.754
C2	C3	H11	110.754	C3	C2	H7	109.839
C3	C2	H8	109.839	F4	C1	H5	109.485
F4	C1	H6	109.485	H5	C1	H6	107.462
H7	C2	H8	107.473	H9	C3	H10	108.273
H9	C3	H11	108.273	H10	C3	H11	108.274

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.030
2	C	-0.107
3	C	-0.178
4	F	-0.156
5	H	0.054
6	H	0.054
7	H	0.061
8	H	0.061
9	H	0.063
10	H	0.060
11	H	0.060

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

	x	y	z	Total
	-1.143	0.491	0.000	1.244
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.655	1.549	0.000
y	1.549	-24.163	0.000
z	0.000	0.000	-23.171

Traceless
	x	y	z
x	-1.988	1.549	0.000
y	1.549	0.250	0.000
z	0.000	0.000	1.738

Polar
3z²-r²	3.476
x²-y²	-1.492
xy	1.549
xz	0.000
yz	0.000

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

	x	y	z
x	2.654	-0.174	0.000
y	-0.174	2.508	0.000
z	0.000	0.000	2.345

<r²> (average value of r²) Å²

<r²>	103.787
(<r²>)^1/2	10.188

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-214.333866
Energy at 298.15K
HF Energy	-214.333866
Nuclear repulsion energy	129.492545

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/STO-3G

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	3756	3067	1.15	18.99	0.74	0.85
2	A	3753	3064	1.95	24.85	0.74	0.85
3	A	3727	3043	1.12	40.18	0.75	0.86
4	A	3655	2984	8.09	31.43	0.72	0.84
5	A	3611	2949	1.48	42.65	0.18	0.30
6	A	3570	2915	1.86	37.39	0.02	0.05
7	A	3543	2893	7.51	36.39	0.17	0.30
8	A	1842	1504	1.54	6.04	0.75	0.86
9	A	1834	1497	1.94	13.48	0.75	0.86
10	A	1823	1489	1.15	10.47	0.74	0.85
11	A	1811	1479	0.25	24.85	0.75	0.86
12	A	1742	1423	0.34	4.29	0.73	0.84
13	A	1705	1392	12.91	3.54	0.67	0.81
14	A	1656	1352	11.62	0.74	0.66	0.80
15	A	1526	1246	1.06	17.11	0.74	0.85
16	A	1479	1207	3.20	10.62	0.73	0.84
17	A	1384	1130	6.64	3.30	0.63	0.77
18	A	1353	1105	2.78	2.53	0.57	0.73
19	A	1297	1059	5.13	7.54	0.66	0.80
20	A	1188	970	2.68	5.88	0.74	0.85
21	A	1080	882	2.12	0.72	0.52	0.69
22	A	1017	831	1.31	10.57	0.23	0.38
23	A	909	742	1.98	0.78	0.47	0.64
24	A	529	432	1.54	0.59	0.74	0.85
25	A	332	271	0.72	0.19	0.31	0.47
26	A	222	181	0.45	0.05	0.54	0.70
27	A	126	103	1.04	0.04	0.72	0.83

Unscaled Zero Point Vibrational Energy (zpe) 25235.0 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 20604.4 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 HF/STO-3G

A	B	C
0.48235	0.16567	0.14007

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.815	0.504	0.295
C2	-0.615	0.665	-0.285
C3	-1.544	-0.495	0.121
F4	1.419	-0.652	-0.173
H5	1.424	1.374	0.014
H6	0.767	0.472	1.392
H7	-0.551	0.720	-1.370
H8	-1.022	1.610	0.070
H9	-2.527	-0.368	-0.323
H10	-1.136	-1.444	-0.215
H11	-1.659	-0.536	1.200

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5514	2.5673	1.3855	1.0989	1.0989	2.1638	2.1561	3.5082	2.8029	2.8320
C2	1.5514		1.5400	2.4258	2.1794	2.1814	1.0883	1.0881	2.1729	2.1727	2.1762
C3	2.5673	1.5400		2.9817	3.5088	2.8089	2.1645	2.1688	1.0858	1.0859	1.0860
F4	1.3855	2.4258	2.9817		2.0350	2.0346	2.6823	3.3368	3.9588	2.6751	3.3725
H5	1.0989	2.1794	3.5088	2.0350		1.7732	2.4982	2.4578	4.3307	3.8137	3.8156
H6	1.0989	2.1814	2.8089	2.0346	1.7732		3.0699	2.4986	3.8071	3.1420	2.6339
H7	2.1638	1.0883	2.1645	2.6823	2.4982	3.0699		1.7563	2.4868	2.5214	3.0676
H8	2.1561	1.0881	2.1688	3.3368	2.4578	2.4986	1.7563		2.5156	3.0684	2.5075
H9	3.5082	2.1729	1.0858	3.9588	4.3307	3.8071	2.4868	2.5156		1.7615	1.7609
H10	2.8029	2.1727	1.0859	2.6751	3.8137	3.1420	2.5214	3.0684	1.7615		1.7605
H11	2.8320	2.1762	1.0860	3.3725	3.8156	2.6339	3.0676	2.5075	1.7609	1.7605

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	112.291	C1	C2	H7	108.845
C1	C2	H8	108.267	C2	C1	F4	111.252
C2	C1	H5	109.454	C2	C1	H6	109.606
C2	C3	H9	110.493	C2	C3	H10	110.471
C2	C3	H11	110.740	C3	C2	H7	109.678
C3	C2	H8	110.032	F4	C1	H5	109.456
F4	C1	H6	109.427	H5	C1	H6	107.570
H7	C2	H8	107.602	H9	C3	H10	108.405
H9	C3	H11	108.347	H10	C3	H11	108.305

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.030
2	C	-0.106
3	C	-0.179
4	F	-0.157
5	H	0.055
6	H	0.054
7	H	0.060
8	H	0.059
9	H	0.061
10	H	0.065
11	H	0.058

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

	x	y	z	Total
	-0.644	0.945	0.322	1.189
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.836	1.104	0.410
y	1.104	-23.761	-0.004
z	0.410	-0.004	-23.259

Traceless
	x	y	z
x	-1.326	1.104	0.410
y	1.104	0.287	-0.004
z	0.410	-0.004	1.040

Polar
3z²-r²	2.079
x²-y²	-1.075
xy	1.104
xz	0.410
yz	-0.004

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

	x	y	z
x	2.591	0.004	-0.014
y	0.004	2.524	0.057
z	-0.014	0.057	2.374

<r²> (average value of r²) Å²

<r²>	92.001
(<r²>)^1/2	9.592

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

using model chemistry: HF/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: HF/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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