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/SDD

	hartrees
Energy at 0K	-217.085959
Energy at 298.15K	-217.093952
HF Energy	-217.085959
Nuclear repulsion energy	127.165983

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	2961	83.88
2	A'	3279	2953	35.65
3	A'	3234	2912	26.13
4	A'	3195	2876	47.16
5	A'	1667	1501	7.66
6	A'	1662	1496	3.56
7	A'	1649	1485	3.62
8	A'	1573	1417	10.35
9	A'	1557	1402	13.59
10	A'	1477	1330	1.64
11	A'	1246	1122	0.33
12	A'	1135	1022	18.36
13	A'	1063	957	106.36
14	A'	970	873	18.32
15	A'	466	420	9.85
16	A'	285	257	7.26
17	A"	3346	3013	77.43
18	A"	3289	2961	57.48
19	A"	3263	2938	15.01
20	A"	1651	1486	11.02
21	A"	1435	1292	0.23
22	A"	1377	1240	0.46
23	A"	1289	1161	2.75
24	A"	985	887	1.83
25	A"	846	761	2.39
26	A"	243	219	0.00
27	A"	130	117	7.19

Unscaled Zero Point Vibrational Energy (zpe) 22799.6 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 20528.8 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 HF/SDD

A	B	C
0.90448	0.12268	0.11489

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

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.101	-0.787	0.000
C2	0.000	0.729	0.000
C3	-1.467	1.192	0.000
F4	1.483	-1.168	0.000
H5	-0.335	-1.228	0.885
H6	-0.335	-1.228	-0.885
H7	0.514	1.116	-0.872
H8	0.514	1.116	0.872
H9	-1.525	2.273	0.000
H10	-1.994	0.832	-0.878
H11	-1.994	0.832	0.878

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5195	2.5241	1.4344	1.0801	1.0801	2.1335	2.1335	3.4654	2.7895	2.7895
C2	1.5195		1.5378	2.4087	2.1737	2.1737	1.0833	1.0833	2.1705	2.1814	2.1814
C3	2.5241	1.5378		3.7779	2.8140	2.8140	2.1653	2.1653	1.0833	1.0855	1.0855
F4	1.4344	2.4087	3.7779		2.0228	2.0228	2.6303	2.6303	4.5715	4.1071	4.1071
H5	1.0801	2.1737	2.8140	2.0228		1.7693	3.0494	2.4929	3.8026	3.1790	2.6456
H6	1.0801	2.1737	2.8140	2.0228	1.7693		2.4929	3.0494	3.8026	2.6456	3.1790
H7	2.1335	1.0833	2.1653	2.6303	3.0494	2.4929		1.7433	2.5016	2.5242	3.0713
H8	2.1335	1.0833	2.1653	2.6303	2.4929	3.0494	1.7433		2.5016	3.0713	2.5242
H9	3.4654	2.1705	1.0833	4.5715	3.8026	3.8026	2.5016	2.5016		1.7513	1.7513
H10	2.7895	2.1814	1.0855	4.1071	3.1790	2.6456	2.5242	3.0713	1.7513		1.7559
H11	2.7895	2.1814	1.0855	4.1071	2.6456	3.1790	3.0713	2.5242	1.7513	1.7559

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	111.297	C1	C2	H7	108.956
C1	C2	H8	108.956	C2	C1	F4	109.222
C2	C1	H5	112.379	C2	C1	H6	112.379
C2	C3	H9	110.606	C2	C3	H10	111.347
C2	C3	H11	111.347	C3	C2	H7	110.192
C3	C2	H8	110.192	F4	C1	H5	106.255
F4	C1	H6	106.255	H5	C1	H6	109.981
H7	C2	H8	107.143	H9	C3	H10	107.708
H9	C3	H11	107.708	H10	C3	H11	107.964

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	0.031
2	C	-0.303
3	C	-0.562
4	F	-0.405
5	H	0.164
6	H	0.164
7	H	0.183
8	H	0.183
9	H	0.198
10	H	0.174
11	H	0.174

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

	x	y	z	Total
	-2.698	1.093	0.000	2.911
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.243	3.516	0.000
y	3.516	-26.297	0.000
z	0.000	0.000	-24.514

Traceless
	x	y	z
x	-4.837	3.516	0.000
y	3.516	1.081	0.000
z	0.000	0.000	3.756

Polar
3z²-r²	7.512
x²-y²	-3.946
xy	3.516
xz	0.000
yz	0.000

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

	x	y	z
x	4.769	-0.275	0.000
y	-0.275	4.560	0.000
z	0.000	0.000	4.253

<r²> (average value of r²) Å²

<r²>	105.081
(<r²>)^1/2	10.251

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-217.085764
Energy at 298.15K
HF Energy	-217.085764
Nuclear repulsion energy	129.447277

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/SDD

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	3347	3014	60.68	50.68	0.69	0.82
2	A	3304	2975	61.24	31.57	0.75	0.86
3	A	3285	2957	104.37	83.53	0.11	0.20
4	A	3278	2952	31.01	86.16	0.14	0.25
5	A	3260	2935	10.61	120.92	0.67	0.80
6	A	3214	2894	29.02	166.06	0.09	0.16
7	A	3198	2879	56.03	70.34	0.06	0.12
8	A	1664	1498	2.72	5.51	0.74	0.85
9	A	1656	1491	12.74	7.55	0.75	0.86
10	A	1645	1481	9.32	17.19	0.75	0.86
11	A	1634	1472	4.09	15.15	0.74	0.85
12	A	1572	1415	7.81	0.88	0.09	0.16
13	A	1542	1388	11.40	1.58	0.75	0.86
14	A	1530	1377	1.50	0.85	0.61	0.75
15	A	1419	1278	0.77	17.74	0.73	0.84
16	A	1368	1231	1.85	10.89	0.68	0.81
17	A	1278	1150	2.82	3.02	0.49	0.66
18	A	1224	1102	6.27	4.23	0.63	0.78
19	A	1171	1054	26.96	9.29	0.65	0.79
20	A	1036	933	51.23	4.78	0.75	0.86
21	A	1001	901	42.51	5.27	0.75	0.86
22	A	929	837	9.15	17.11	0.13	0.24
23	A	840	757	3.76	3.17	0.26	0.41
24	A	504	454	7.19	0.75	0.75	0.86
25	A	333	299	2.77	0.40	0.29	0.45
26	A	229	206	2.72	0.04	0.45	0.62
27	A	138	124	5.25	0.11	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 22797.4 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 20526.8 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 HF/SDD

A	B	C
0.47712	0.16688	0.14085

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

Geometric Data calculated at HF/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.789	0.537	0.309
C2	-0.601	0.652	-0.296
C3	-1.539	-0.490	0.124
F4	1.419	-0.661	-0.171
H5	1.434	1.351	0.015
H6	0.764	0.451	1.385
H7	-0.510	0.678	-1.375
H8	-1.019	1.607	0.012
H9	-2.514	-0.372	-0.336
H10	-1.136	-1.448	-0.179
H11	-1.678	-0.507	1.200

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5200	2.5510	1.4365	1.0794	1.0801	2.1311	2.1210	3.4858	2.8079	2.8231
C2	1.5200		1.5362	2.4130	2.1741	2.1747	1.0837	1.0866	2.1702	2.1706	2.1774
C3	2.5510	1.5362		2.9778	3.4986	2.7896	2.1612	2.1636	1.0842	1.0824	1.0857
F4	1.4365	2.4130	2.9778		2.0209	2.0220	2.6392	3.3348	3.9474	2.6739	3.3907
H5	1.0794	2.1741	3.4986	2.0209		1.7708	2.4825	2.4657	4.3220	3.8052	3.8134
H6	1.0801	2.1747	2.7896	2.0220	1.7708		3.0485	2.5292	3.7928	3.1088	2.6299
H7	2.1311	1.0837	2.1612	2.6392	2.4825	3.0485		1.7455	2.4904	2.5193	3.0665
H8	2.1210	1.0866	2.1636	3.3348	2.4657	2.5292	1.7455		2.5051	3.0635	2.5132
H9	3.4858	2.1702	1.0842	3.9474	4.3220	3.7928	2.4904	2.5051		1.7553	1.7538
H10	2.8079	2.1706	1.0824	2.6739	3.8052	3.1088	2.5193	3.0635	1.7553		1.7550
H11	2.8231	2.1774	1.0857	3.3907	3.8134	2.6299	3.0665	2.5132	1.7538	1.7550

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	113.167	C1	C2	H7	108.705
C1	C2	H8	107.752	C2	C1	F4	109.374
C2	C1	H5	112.411	C2	C1	H6	112.417
C2	C3	H9	110.648	C2	C3	H10	110.785
C2	C3	H11	111.134	C3	C2	H7	109.960
C3	C2	H8	109.978	F4	C1	H5	106.009
F4	C1	H6	106.064	H5	C1	H6	110.165
H7	C2	H8	107.073	H9	C3	H10	108.222
H9	C3	H11	107.850	H10	C3	H11	108.085

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	0.021
2	C	-0.293
3	C	-0.555
4	F	-0.408
5	H	0.174
6	H	0.160
7	H	0.187
8	H	0.160
9	H	0.183
10	H	0.206
11	H	0.166

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

	x	y	z	Total
	-1.467	2.215	0.757	2.762
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.052	2.876	1.100
y	2.876	-25.722	-0.077
z	1.100	-0.077	-24.665

Traceless
	x	y	z
x	-2.859	2.876	1.100
y	2.876	0.637	-0.077
z	1.100	-0.077	2.222

Polar
3z²-r²	4.444
x²-y²	-2.330
xy	2.876
xz	1.100
yz	-0.077

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

	x	y	z
x	4.688	0.093	-0.024
y	0.093	4.538	0.029
z	-0.024	0.029	4.306

<r²> (average value of r²) Å²

<r²>	93.005
(<r²>)^1/2	9.644

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

using model chemistry: HF/SDD

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/SDD

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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