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 B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-218.370398
Energy at 298.15K	-218.378227
HF Energy	-218.370398
Nuclear repulsion energy	127.651923

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	2992	31.20
2	A'	3053	2925	48.20
3	A'	3046	2919	16.22
4	A'	3031	2904	31.24
5	A'	1555	1490	1.85
6	A'	1538	1474	4.13
7	A'	1524	1460	0.46
8	A'	1460	1398	19.71
9	A'	1443	1382	0.48
10	A'	1353	1296	3.27
11	A'	1148	1100	2.80
12	A'	1082	1037	92.10
13	A'	1045	1002	7.14
14	A'	907	869	8.43
15	A'	450	431	5.72
16	A'	267	256	2.94
17	A"	3114	2983	82.67
18	A"	3090	2961	12.68
19	A"	3067	2938	18.12
20	A"	1532	1467	6.75
21	A"	1333	1277	0.17
22	A"	1284	1230	0.23
23	A"	1210	1159	1.36
24	A"	906	868	1.96
25	A"	775	743	1.74
26	A"	234	224	0.00
27	A"	135	129	2.70

Unscaled Zero Point Vibrational Energy (zpe) 21352.0 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 20455.2 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 B3LYPultrafine/6-31G*

A	B	C
0.90724	0.12391	0.11614

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.122	-0.792	0.000
C2	0.000	0.723	0.000
C3	-1.459	1.190	0.000
F4	1.465	-1.160	0.000
H5	-0.352	-1.227	0.890
H6	-0.352	-1.227	-0.890
H7	0.525	1.114	-0.881
H8	0.525	1.114	0.881
H9	-1.520	2.283	0.000
H10	-1.996	0.828	-0.885
H11	-1.996	0.828	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5199	2.5357	1.3923	1.0985	1.0985	2.1374	2.1374	3.4859	2.8104	2.8104
C2	1.5199		1.5321	2.3862	2.1725	2.1725	1.0971	1.0971	2.1778	2.1863	2.1863
C3	2.5357	1.5321		3.7518	2.8038	2.8038	2.1724	2.1724	1.0948	1.0968	1.0968
F4	1.3923	2.3862	3.7518		2.0243	2.0243	2.6134	2.6134	4.5570	4.0890	4.0890
H5	1.0985	2.1725	2.8038	2.0243		1.7803	3.0633	2.4998	3.8050	3.1752	2.6324
H6	1.0985	2.1725	2.8038	2.0243	1.7803		2.4998	3.0633	3.8050	2.6324	3.1752
H7	2.1374	1.0971	2.1724	2.6134	3.0633	2.4998		1.7610	2.5148	2.5376	3.0916
H8	2.1374	1.0971	2.1724	2.6134	2.4998	3.0633	1.7610		2.5148	3.0916	2.5376
H9	3.4859	2.1778	1.0948	4.5570	3.8050	3.8050	2.5148	2.5148		1.7685	1.7685
H10	2.8104	2.1863	1.0968	4.0890	3.1752	2.6324	2.5376	3.0916	1.7685		1.7708
H11	2.8104	2.1863	1.0968	4.0890	2.6324	3.1752	3.0916	2.5376	1.7685	1.7708

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	112.362	C1	C2	H7	108.437
C1	C2	H8	108.437	C2	C1	F4	109.970
C2	C1	H5	111.111	C2	C1	H6	111.111
C2	C3	H9	110.898	C2	C3	H10	111.459
C2	C3	H11	111.459	C3	C2	H7	110.334
C3	C2	H8	110.334	F4	C1	H5	108.145
F4	C1	H6	108.145	H5	C1	H6	108.255
H7	C2	H8	106.748	H9	C3	H10	107.590
H9	C3	H11	107.590	H10	C3	H11	107.654

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.062
2	C	-0.287
3	C	-0.458
4	F	-0.320
5	H	0.126
6	H	0.126
7	H	0.150
8	H	0.150
9	H	0.155
10	H	0.148
11	H	0.148

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

	x	y	z	Total
	-1.607	0.733	0.000	1.767
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.725	2.010	0.000
y	2.010	-25.629	0.000
z	0.000	0.000	-24.489

Traceless
	x	y	z
x	-2.666	2.010	0.000
y	2.010	0.478	0.000
z	0.000	0.000	2.188

Polar
3z²-r²	4.376
x²-y²	-2.096
xy	2.010
xz	0.000
yz	0.000

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

	x	y	z
x	5.094	-0.238	0.000
y	-0.238	5.093	0.000
z	0.000	0.000	4.729

<r²> (average value of r²) Å²

<r²>	103.765
(<r²>)^1/2	10.187

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-218.370989
Energy at 298.15K
HF Energy	-218.370989
Nuclear repulsion energy	130.145928

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3004	26.76
2	A	3117	2986	49.14
3	A	3088	2958	61.24
4	A	3075	2946	24.45
5	A	3051	2923	20.68
6	A	3043	2915	27.51
7	A	3035	2908	34.53
8	A	1547	1482	0.39
9	A	1540	1476	7.05
10	A	1526	1462	6.34
11	A	1508	1444	1.48
12	A	1455	1394	15.52
13	A	1434	1374	6.86
14	A	1402	1343	1.31
15	A	1318	1263	0.82
16	A	1284	1230	0.80
17	A	1193	1143	1.58
18	A	1136	1088	13.79
19	A	1094	1048	42.89
20	A	995	953	39.20
21	A	932	893	3.62
22	A	880	843	3.49
23	A	780	747	0.48
24	A	482	462	3.17
25	A	318	304	1.17
26	A	226	217	1.82
27	A	148	142	2.22

Unscaled Zero Point Vibrational Energy (zpe) 21369.9 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 20472.4 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 B3LYPultrafine/6-31G*

A	B	C
0.47786	0.17108	0.14334

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.805	0.517	0.292
C2	-0.596	0.665	-0.278
C3	-1.524	-0.486	0.119
F4	1.383	-0.667	-0.170
H5	1.452	1.350	-0.012
H6	0.784	0.473	1.389
H7	-0.521	0.727	-1.372
H8	-1.003	1.625	0.065
H9	-2.514	-0.372	-0.334
H10	-1.107	-1.443	-0.209
H11	-1.656	-0.532	1.207

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5199	2.5421	1.3956	1.0974	1.0985	2.1381	2.1335	3.4933	2.7834	2.8271
C2	1.5199		1.5312	2.3877	2.1752	2.1729	1.0976	1.0988	2.1816	2.1702	2.1821
C3	2.5421	1.5312		2.9274	3.4990	2.8038	2.1681	2.1756	1.0951	1.0943	1.0971
F4	1.3956	2.3877	2.9274		2.0234	2.0221	2.6484	3.3174	3.9126	2.6087	3.3391
H5	1.0974	2.1752	3.4990	2.0234		1.7832	2.4752	2.4717	4.3356	3.7926	3.8317
H6	1.0985	2.1729	2.8038	2.0221	1.7832		3.0645	2.5050	3.8163	3.1304	2.6445
H7	2.1381	1.0976	2.1681	2.6484	2.4752	3.0645		1.7620	2.5016	2.5312	3.0858
H8	2.1335	1.0988	2.1756	3.3174	2.4717	2.5050	1.7620		2.5362	3.0827	2.5263
H9	3.4933	2.1816	1.0951	3.9126	4.3356	3.8163	2.5016	2.5362		1.7737	1.7718
H10	2.7834	2.1702	1.0943	2.6087	3.7926	3.1304	2.5312	3.0827	1.7737		1.7709
H11	2.8271	2.1821	1.0971	3.3391	3.8317	2.6445	3.0858	2.5263	1.7718	1.7709

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	112.853	C1	C2	H7	108.463
C1	C2	H8	108.039	C2	C1	F4	109.891
C2	C1	H5	111.404	C2	C1	H6	111.152
C2	C3	H9	111.250	C2	C3	H10	110.389
C2	C3	H11	111.172	C3	C2	H7	110.028
C3	C2	H8	110.552	F4	C1	H5	107.920
F4	C1	H6	107.751	H5	C1	H6	108.596
H7	C2	H8	106.685	H9	C3	H10	108.221
H9	C3	H11	107.846	H10	C3	H11	107.830

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.057
2	C	-0.285
3	C	-0.445
4	F	-0.320
5	H	0.130
6	H	0.127
7	H	0.149
8	H	0.135
9	H	0.146
10	H	0.164
11	H	0.142

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

	x	y	z	Total
	-0.863	1.341	0.413	1.647
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.544	1.584	0.583
y	1.584	-25.148	0.050
z	0.583	0.050	-24.596

Traceless
	x	y	z
x	-1.672	1.584	0.583
y	1.584	0.422	0.050
z	0.583	0.050	1.250

Polar
3z²-r²	2.501
x²-y²	-1.396
xy	1.584
xz	0.583
yz	0.050

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

	x	y	z
x	5.249	0.219	0.034
y	0.219	4.895	-0.019
z	0.034	-0.019	4.780

<r²> (average value of r²) Å²

<r²>	91.494
(<r²>)^1/2	9.565

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

using model chemistry: B3LYPultrafine/6-31G*

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: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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