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/LANL2DZ

	hartrees
Energy at 0K	-217.085394
Energy at 298.15K	-217.093386
HF Energy	-217.085394
Nuclear repulsion energy	127.157893

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	2960	85.58
2	A'	3281	2952	35.68
3	A'	3235	2911	26.73
4	A'	3195	2876	47.88
5	A'	1667	1500	7.30
6	A'	1662	1495	3.67
7	A'	1649	1484	3.68
8	A'	1573	1416	10.00
9	A'	1558	1402	13.74
10	A'	1477	1329	1.69
11	A'	1246	1121	0.34
12	A'	1135	1022	18.23
13	A'	1063	956	106.26
14	A'	970	873	18.32
15	A'	466	419	9.86
16	A'	286	257	7.28
17	A"	3349	3013	79.10
18	A"	3291	2961	58.59
19	A"	3264	2938	15.63
20	A"	1650	1485	10.95
21	A"	1435	1291	0.23
22	A"	1377	1239	0.46
23	A"	1289	1160	2.77
24	A"	985	886	1.81
25	A"	846	761	2.33
26	A"	243	219	0.00
27	A"	130	117	7.19

Unscaled Zero Point Vibrational Energy (zpe) 22804.4 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 20521.7 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 HF/LANL2DZ

A	B	C
0.90447	0.12265	0.11487

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

Geometric Data calculated at HF/LANL2DZ

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	-1.169	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	2.274	0.000
H10	-1.994	0.833	-0.878
H11	-1.994	0.833	0.878

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5196	2.5245	1.4345	1.0801	1.0801	2.1335	2.1335	3.4658	2.7901	2.7901
C2	1.5196		1.5380	2.4087	2.1739	2.1739	1.0833	1.0833	2.1706	2.1816	2.1816
C3	2.5245	1.5380		3.7783	2.8146	2.8146	2.1654	2.1654	1.0834	1.0855	1.0855
F4	1.4345	2.4087	3.7783		2.0228	2.0228	2.6302	2.6302	4.5718	4.1076	4.1076
H5	1.0801	2.1739	2.8146	2.0228		1.7693	3.0495	2.4930	3.8032	3.1797	2.6464
H6	1.0801	2.1739	2.8146	2.0228	1.7693		2.4930	3.0495	3.8032	2.6464	3.1797
H7	2.1335	1.0833	2.1654	2.6302	3.0495	2.4930		1.7432	2.5017	2.5245	3.0715
H8	2.1335	1.0833	2.1654	2.6302	2.4930	3.0495	1.7432		2.5017	3.0715	2.5245
H9	3.4658	2.1706	1.0834	4.5718	3.8032	3.8032	2.5017	2.5017		1.7514	1.7514
H10	2.7901	2.1816	1.0855	4.1076	3.1797	2.6464	2.5245	3.0715	1.7514		1.7559
H11	2.7901	2.1816	1.0855	4.1076	2.6464	3.1797	3.0715	2.5245	1.7514	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	111.313	C1	C2	H7	108.951
C1	C2	H8	108.951	C2	C1	F4	109.217
C2	C1	H5	112.385	C2	C1	H6	112.385
C2	C3	H9	110.605	C2	C3	H10	111.352
C2	C3	H11	111.352	C3	C2	H7	110.190
C3	C2	H8	110.190	F4	C1	H5	106.250
F4	C1	H6	106.250	H5	C1	H6	109.981
H7	C2	H8	107.139	H9	C3	H10	107.706
H9	C3	H11	107.706	H10	C3	H11	107.959

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.036
2	C	-0.294
3	C	-0.548
4	F	-0.405
5	H	0.161
6	H	0.161
7	H	0.179
8	H	0.179
9	H	0.193
10	H	0.169
11	H	0.169

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

	x	y	z	Total
	-2.697	1.093	0.000	2.910
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.255	3.517	0.000
y	3.517	-26.307	0.000
z	0.000	0.000	-24.524

Traceless
	x	y	z
x	-4.840	3.517	0.000
y	3.517	1.082	0.000
z	0.000	0.000	3.757

Polar
3z²-r²	7.515
x²-y²	-3.948
xy	3.517
xz	0.000
yz	0.000

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

	x	y	z
x	4.771	-0.275	0.000
y	-0.275	4.561	0.000
z	0.000	0.000	4.254

<r²> (average value of r²) Å²

<r²>	105.103
(<r²>)^1/2	10.252

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-217.085213
Energy at 298.15K
HF Energy	-217.085213
Nuclear repulsion energy	129.439241

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/LANL2DZ

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	3349	3014	61.86	50.75	0.69	0.82
2	A	3305	2975	62.94	31.27	0.75	0.86
3	A	3286	2957	106.54	82.09	0.12	0.21
4	A	3280	2951	30.63	88.09	0.14	0.24
5	A	3262	2935	11.10	121.22	0.67	0.80
6	A	3215	2893	29.72	164.31	0.09	0.16
7	A	3199	2878	56.67	71.85	0.06	0.11
8	A	1664	1497	2.68	5.51	0.74	0.85
9	A	1656	1490	12.65	7.52	0.75	0.86
10	A	1644	1480	9.32	17.09	0.75	0.86
11	A	1634	1471	3.94	15.24	0.74	0.85
12	A	1572	1415	7.68	0.89	0.09	0.16
13	A	1542	1388	11.38	1.56	0.75	0.86
14	A	1530	1377	1.55	0.86	0.61	0.76
15	A	1419	1277	0.76	17.72	0.73	0.84
16	A	1368	1231	1.84	10.89	0.68	0.81
17	A	1278	1150	2.84	3.01	0.49	0.66
18	A	1224	1101	6.23	4.26	0.63	0.78
19	A	1171	1054	26.90	9.32	0.65	0.79
20	A	1036	932	50.99	4.78	0.75	0.86
21	A	1001	900	42.50	5.29	0.75	0.86
22	A	929	836	9.16	17.13	0.13	0.23
23	A	840	756	3.81	3.19	0.26	0.41
24	A	504	454	7.20	0.76	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	5.24	0.11	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 22802.6 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 20520.0 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 HF/LANL2DZ

A	B	C
0.47708	0.16684	0.14082

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

Geometric Data calculated at HF/LANL2DZ

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	-1.018	1.607	0.012
H9	-2.515	-0.372	-0.336
H10	-1.137	-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		1.5202	2.5513	1.4365	1.0794	1.0800	2.1312	2.1210	3.4861	2.8084	2.8234
C2	1.5202		1.5363	2.4131	2.1743	2.1748	1.0837	1.0866	2.1704	2.1709	2.1776
C3	2.5513	1.5363		2.9781	3.4989	2.7899	2.1614	2.1637	1.0842	1.0824	1.0857
F4	1.4365	2.4131	2.9781		2.0208	2.0220	2.6391	3.3348	3.9477	2.6745	3.3910
H5	1.0794	2.1743	3.4989	2.0208		1.7707	2.4826	2.4658	4.3223	3.8057	3.8137
H6	1.0800	2.1748	2.7899	2.0220	1.7707		3.0486	2.5295	3.7931	3.1092	2.6303
H7	2.1312	1.0837	2.1614	2.6391	2.4826	3.0486		1.7455	2.4906	2.5195	3.0666
H8	2.1210	1.0866	2.1637	3.3348	2.4658	2.5295	1.7455		2.5052	3.0637	2.5134
H9	3.4861	2.1704	1.0842	3.9477	4.3223	3.7931	2.4906	2.5052		1.7553	1.7538
H10	2.8084	2.1709	1.0824	2.6745	3.8057	3.1092	2.5195	3.0637	1.7553		1.7550
H11	2.8234	2.1776	1.0857	3.3910	3.8137	2.6303	3.0666	2.5134	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	113.173	C1	C2	H7	108.701
C1	C2	H8	107.749	C2	C1	F4	109.367
C2	C1	H5	112.416	C2	C1	H6	112.423
C2	C3	H9	110.647	C2	C3	H10	110.791
C2	C3	H11	111.135	C3	C2	H7	109.960
C3	C2	H8	109.977	F4	C1	H5	106.005
F4	C1	H6	106.060	H5	C1	H6	110.167
H7	C2	H8	107.073	H9	C3	H10	108.220
H9	C3	H11	107.849	H10	C3	H11	108.081

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.024
2	C	-0.283
3	C	-0.541
4	F	-0.408
5	H	0.171
6	H	0.157
7	H	0.182
8	H	0.155
9	H	0.178
10	H	0.202
11	H	0.161

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	-28.063	2.876	1.100
y	2.876	-25.732	-0.076
z	1.100	-0.076	-24.675

Traceless
	x	y	z
x	-2.860	2.876	1.100
y	2.876	0.637	-0.076
z	1.100	-0.076	2.223

Polar
3z²-r²	4.446
x²-y²	-2.331
xy	2.876
xz	1.100
yz	-0.076

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

	x	y	z
x	4.690	0.093	-0.025
y	0.093	4.539	0.029
z	-0.025	0.029	4.307

<r²> (average value of r²) Å²

<r²>	93.023
(<r²>)^1/2	9.645

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

using model chemistry: HF/LANL2DZ

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/LANL2DZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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