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 B2PLYP/6-31G*

	hartrees
Energy at 0K	-218.128955
Energy at 298.15K	-218.136821
HF Energy	-217.944885
Nuclear repulsion energy	127.878975

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3003	28.40
2	A'	3091	2934	39.92
3	A'	3081	2924	24.94
4	A'	3074	2918	22.50
5	A'	1576	1496	1.40
6	A'	1559	1480	4.75
7	A'	1545	1466	0.48
8	A'	1475	1401	19.93
9	A'	1463	1388	1.06
10	A'	1367	1297	2.87
11	A'	1165	1106	1.82
12	A'	1093	1038	83.17
13	A'	1061	1007	13.62
14	A'	920	874	8.38
15	A'	454	431	5.93
16	A'	270	256	3.26
17	A"	3155	2995	80.81
18	A"	3134	2975	10.30
19	A"	3115	2957	12.68
20	A"	1553	1474	6.99
21	A"	1347	1279	0.22
22	A"	1299	1233	0.15
23	A"	1225	1163	1.51
24	A"	916	870	1.92
25	A"	783	743	1.54
26	A"	239	227	0.00
27	A"	135	128	2.91

Unscaled Zero Point Vibrational Energy (zpe) 21629.5 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 20530.7 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 B2PLYP/6-31G*

A	B	C
0.90870	0.12452	0.11668

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.789	0.000
C2	0.000	0.723	0.000
C3	-1.458	1.184	0.000
F4	1.465	-1.155	0.000
H5	-0.350	-1.223	0.889
H6	-0.350	-1.223	-0.889
H7	0.524	1.111	-0.879
H8	0.524	1.111	0.879
H9	-1.522	2.275	0.000
H10	-1.991	0.820	-0.884
H11	-1.991	0.820	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5160	2.5260	1.3940	1.0956	1.0956	2.1320	2.1320	3.4756	2.7971	2.7971
C2	1.5160		1.5292	2.3816	2.1679	2.1679	1.0947	1.0947	2.1737	2.1804	2.1804
C3	2.5260	1.5292		3.7436	2.7951	2.7951	2.1692	2.1692	1.0926	1.0945	1.0945
F4	1.3940	2.3816	3.7436		2.0223	2.0223	2.6068	2.6068	4.5481	4.0772	4.0772
H5	1.0956	2.1679	2.7951	2.0223		1.7778	3.0562	2.4927	3.7946	3.1637	2.6203
H6	1.0956	2.1679	2.7951	2.0223	1.7778		2.4927	3.0562	3.7946	2.6203	3.1637
H7	2.1320	1.0947	2.1692	2.6068	3.0562	2.4927		1.7587	2.5123	2.5312	3.0849
H8	2.1320	1.0947	2.1692	2.6068	2.4927	3.0562	1.7587		2.5123	3.0849	2.5312
H9	3.4756	2.1737	1.0926	4.5481	3.7946	3.7946	2.5123	2.5123		1.7657	1.7657
H10	2.7971	2.1804	1.0945	4.0772	3.1637	2.6203	2.5312	3.0849	1.7657		1.7682
H11	2.7971	2.1804	1.0945	4.0772	2.6203	3.1637	3.0849	2.5312	1.7657	1.7682

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	112.096	C1	C2	H7	108.415
C1	C2	H8	108.415	C2	C1	F4	109.784
C2	C1	H5	111.200	C2	C1	H6	111.200
C2	C3	H9	110.918	C2	C3	H10	111.327
C2	C3	H11	111.327	C3	C2	H7	110.427
C3	C2	H8	110.427	F4	C1	H5	108.044
F4	C1	H6	108.044	H5	C1	H6	108.458
H7	C2	H8	106.888	H9	C3	H10	107.672
H9	C3	H11	107.672	H10	C3	H11	107.749

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.066
2	C	-0.309
3	C	-0.475
4	F	-0.337
5	H	0.134
6	H	0.134
7	H	0.159
8	H	0.159
9	H	0.163
10	H	0.153
11	H	0.153

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

	x	y	z	Total
	-1.665	0.742	0.000	1.823
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.947	2.082	0.000
y	2.082	-25.782	0.000
z	0.000	0.000	-24.591

Traceless
	x	y	z
x	-2.760	2.082	0.000
y	2.082	0.487	0.000
z	0.000	0.000	2.273

Polar
3z²-r²	4.547
x²-y²	-2.165
xy	2.082
xz	0.000
yz	0.000

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

	x	y	z
x	5.024	-0.225	0.000
y	-0.225	5.004	0.000
z	0.000	0.000	4.679

<r²> (average value of r²) Å²

<r²>	103.452
(<r²>)^1/2	10.171

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-218.129699
Energy at 298.15K
HF Energy	-217.945404
Nuclear repulsion energy	130.459774

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3015	23.70
2	A	3156	2996	46.48
3	A	3134	2975	55.74
4	A	3118	2960	18.08
5	A	3085	2929	14.81
6	A	3082	2925	41.85
7	A	3075	2919	23.31
8	A	1570	1490	0.37
9	A	1561	1481	7.18
10	A	1547	1468	6.34
11	A	1529	1452	1.61
12	A	1472	1397	13.83
13	A	1454	1380	8.33
14	A	1419	1347	1.05
15	A	1334	1266	0.77
16	A	1298	1232	0.74
17	A	1210	1148	1.74
18	A	1150	1092	11.28
19	A	1111	1054	41.11
20	A	1005	954	40.48
21	A	944	896	3.64
22	A	895	850	3.68
23	A	790	749	0.48
24	A	488	463	3.40
25	A	321	305	1.25
26	A	231	219	2.00
27	A	148	141	2.30

Unscaled Zero Point Vibrational Energy (zpe) 21652.1 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 20552.2 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 B2PLYP/6-31G*

A	B	C
0.47684	0.17294	0.14452

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.802	0.520	0.292
C2	-0.595	0.666	-0.279
C3	-1.514	-0.488	0.119
F4	1.375	-0.668	-0.170
H5	1.451	1.346	-0.014
H6	0.780	0.475	1.386
H7	-0.519	0.727	-1.370
H8	-1.006	1.623	0.065
H9	-2.505	-0.378	-0.329
H10	-1.092	-1.439	-0.211
H11	-1.639	-0.534	1.206

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5161	2.5315	1.3971	1.0946	1.0956	2.1327	2.1298	3.4819	2.7708	2.8112
C2	1.5161		1.5280	2.3812	2.1723	2.1683	1.0952	1.0966	2.1769	2.1641	2.1759
C3	2.5315	1.5280		2.9085	3.4890	2.7922	2.1643	2.1718	1.0929	1.0919	1.0947
F4	1.3971	2.3812	2.9085		2.0214	2.0201	2.6401	3.3119	3.8933	2.5846	3.3153
H5	1.0946	2.1723	3.4890	2.0214		1.7807	2.4700	2.4737	4.3265	3.7767	3.8173
H6	1.0956	2.1683	2.7922	2.0201	1.7807		3.0574	2.5009	3.8026	3.1180	2.6273
H7	2.1327	1.0952	2.1643	2.6401	2.4700	3.0574		1.7601	2.4996	2.5225	3.0788
H8	2.1298	1.0966	2.1718	3.3119	2.4737	2.5009	1.7601		2.5306	3.0757	2.5209
H9	3.4819	2.1769	1.0929	3.8933	4.3265	3.8026	2.4996	2.5306		1.7710	1.7690
H10	2.7708	2.1641	1.0919	2.5846	3.7767	3.1180	2.5225	3.0757	1.7710		1.7683
H11	2.8112	2.1759	1.0947	3.3153	3.8173	2.6273	3.0788	2.5209	1.7690	1.7683

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	112.527	C1	C2	H7	108.441
C1	C2	H8	108.137	C2	C1	F4	109.587
C2	C1	H5	111.612	C2	C1	H6	111.225
C2	C3	H9	111.231	C2	C3	H10	110.279
C2	C3	H11	111.040	C3	C2	H7	110.090
C3	C2	H8	110.607	F4	C1	H5	107.822
F4	C1	H6	107.663	H5	C1	H6	108.793
H7	C2	H8	106.843	H9	C3	H10	108.312
H9	C3	H11	107.921	H10	C3	H11	107.940

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.059
2	C	-0.308
3	C	-0.461
4	F	-0.336
5	H	0.139
6	H	0.134
7	H	0.158
8	H	0.143
9	H	0.153
10	H	0.171
11	H	0.147

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

	x	y	z	Total
	-0.871	1.392	0.432	1.698
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.711	1.630	0.595
y	1.630	-25.267	0.071
z	0.595	0.071	-24.702

Traceless
	x	y	z
x	-1.726	1.630	0.595
y	1.630	0.440	0.071
z	0.595	0.071	1.287

Polar
3z²-r²	2.574
x²-y²	-1.444
xy	1.630
xz	0.595
yz	0.071

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

	x	y	z
x	5.151	0.201	0.026
y	0.201	4.831	-0.013
z	0.026	-0.013	4.724

<r²> (average value of r²) Å²

<r²>	91.008
(<r²>)^1/2	9.540

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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