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 TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-218.392641
Energy at 298.15K	-218.400412
HF Energy	-218.392641
Nuclear repulsion energy	127.844862

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3003	31.69
2	A'	3038	2932	38.41
3	A'	3030	2924	22.49
4	A'	3006	2901	36.88
5	A'	1532	1479	1.51
6	A'	1518	1465	2.64
7	A'	1503	1451	0.08
8	A'	1435	1384	14.74
9	A'	1416	1366	0.56
10	A'	1330	1283	2.64
11	A'	1135	1096	3.41
12	A'	1076	1038	94.94
13	A'	1036	1000	3.96
14	A'	894	863	7.07
15	A'	442	426	5.17
16	A'	252	244	2.60
17	A"	3103	2994	75.14
18	A"	3077	2970	8.80
19	A"	3045	2938	25.21
20	A"	1514	1461	5.14
21	A"	1317	1271	0.10
22	A"	1271	1226	0.26
23	A"	1198	1156	1.29
24	A"	884	853	1.44
25	A"	754	727	1.56
26	A"	228	220	0.00
27	A"	124	119	2.45

Unscaled Zero Point Vibrational Energy (zpe) 21134.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 20395.2 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 TPSSh/6-31G(2df,p)

A	B	C
0.90618	0.12444	0.11659

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.128	-0.789	0.000
C2	0.000	0.727	0.000
C3	-1.464	1.178	0.000
F4	1.466	-1.152	0.000
H5	-0.344	-1.226	0.890
H6	-0.344	-1.226	-0.890
H7	0.520	1.120	-0.881
H8	0.520	1.120	0.881
H9	-1.536	2.269	0.000
H10	-1.995	0.809	-0.885
H11	-1.995	0.809	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5212	2.5312	1.3856	1.0982	1.0982	2.1391	2.1391	3.4820	2.8008	2.8008
C2	1.5212		1.5325	2.3827	2.1729	2.1729	1.0960	1.0960	2.1770	2.1838	2.1838
C3	2.5312	1.5325		3.7436	2.7973	2.7973	2.1719	2.1719	1.0937	1.0958	1.0958
F4	1.3856	2.3827	3.7436		2.0181	2.0181	2.6142	2.6142	4.5514	4.0746	4.0746
H5	1.0982	2.1729	2.7973	2.0181		1.7803	3.0637	2.5001	3.7983	3.1645	2.6197
H6	1.0982	2.1729	2.7973	2.0181	1.7803		2.5001	3.0637	3.7983	2.6197	3.1645
H7	2.1391	1.0960	2.1719	2.6142	3.0637	2.5001		1.7616	2.5144	2.5340	3.0885
H8	2.1391	1.0960	2.1719	2.6142	2.5001	3.0637	1.7616		2.5144	3.0885	2.5340
H9	3.4820	2.1770	1.0937	4.5514	3.7983	3.7983	2.5144	2.5144		1.7684	1.7684
H10	2.8008	2.1838	1.0958	4.0746	3.1645	2.6197	2.5340	3.0885	1.7684		1.7699
H11	2.8008	2.1838	1.0958	4.0746	2.6197	3.1645	3.0885	2.5340	1.7684	1.7699

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	111.973	C1	C2	H7	108.542
C1	C2	H8	108.542	C2	C1	F4	110.026
C2	C1	H5	111.078	C2	C1	H6	111.078
C2	C3	H9	110.874	C2	C3	H10	111.298
C2	C3	H11	111.298	C3	C2	H7	110.335
C3	C2	H8	110.335	F4	C1	H5	108.130
F4	C1	H6	108.130	H5	C1	H6	108.296
H7	C2	H8	106.956	H9	C3	H10	107.739
H9	C3	H11	107.739	H10	C3	H11	107.725

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.055
2	C	-0.247
3	C	-0.445
4	F	-0.179
5	H	0.118
6	H	0.118
7	H	0.133
8	H	0.133
9	H	0.144
10	H	0.139
11	H	0.139

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

	x	y	z	Total
	-1.527	0.706	0.000	1.682
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	5.460	-0.317	0.000
y	-0.317	5.441	0.000
z	0.000	0.000	4.949

<r²> (average value of r²) Å²

<r²>	103.332
(<r²>)^1/2	10.165

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-218.393212
Energy at 298.15K
HF Energy	-218.393212
Nuclear repulsion energy	130.402190

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3016	27.38
2	A	3107	2998	48.55
3	A	3074	2966	35.80
4	A	3058	2951	47.69
5	A	3036	2930	23.77
6	A	3030	2924	16.39
7	A	3011	2905	44.91
8	A	1525	1472	0.45
9	A	1521	1468	4.83
10	A	1507	1454	4.34
11	A	1486	1434	1.28
12	A	1433	1383	12.74
13	A	1407	1358	3.88
14	A	1378	1330	1.68
15	A	1302	1256	0.88
16	A	1274	1230	0.93
17	A	1182	1140	1.50
18	A	1123	1084	16.23
19	A	1085	1047	42.96
20	A	982	947	33.27
21	A	913	881	2.51
22	A	873	842	3.03
23	A	762	735	0.46
24	A	468	452	2.86
25	A	302	292	0.95
26	A	211	204	1.59
27	A	140	135	1.95

Unscaled Zero Point Vibrational Energy (zpe) 21156.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 20416.4 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 TPSSh/6-31G(2df,p)

A	B	C
0.47728	0.17250	0.14424

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.808	0.514	0.291
C2	-0.595	0.670	-0.277
C3	-1.518	-0.487	0.119
F4	1.373	-0.667	-0.171
H5	1.459	1.342	-0.014
H6	0.788	0.468	1.389
H7	-0.522	0.737	-1.369
H8	-1.000	1.627	0.075
H9	-2.507	-0.378	-0.337
H10	-1.092	-1.439	-0.208
H11	-1.650	-0.532	1.206

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5212	2.5380	1.3891	1.0970	1.0982	2.1389	2.1336	3.4895	2.7697	2.8231
C2	1.5212		1.5316	2.3813	2.1774	2.1739	1.0965	1.0976	2.1809	2.1672	2.1804
C3	2.5380	1.5316		2.9112	3.4969	2.8004	2.1686	2.1767	1.0940	1.0934	1.0960
F4	1.3891	2.3813	2.9112		2.0177	2.0160	2.6456	3.3098	3.8941	2.5826	3.3244
H5	1.0970	2.1774	3.4969	2.0177		1.7837	2.4756	2.4772	4.3351	3.7788	3.8296
H6	1.0982	2.1739	2.8004	2.0160	1.7837		3.0646	2.5027	3.8141	3.1173	2.6411
H7	2.1389	1.0965	2.1686	2.6456	2.4756	3.0646		1.7621	2.4994	2.5313	3.0839
H8	2.1336	1.0976	2.1767	3.3098	2.4772	2.5027	1.7621		2.5415	3.0803	2.5218
H9	3.4895	2.1809	1.0940	3.8941	4.3351	3.8141	2.4994	2.5415		1.7737	1.7713
H10	2.7697	2.1672	1.0934	2.5826	3.7788	3.1173	2.5313	3.0803	1.7737		1.7703
H11	2.8231	2.1804	1.0960	3.3244	3.8296	2.6411	3.0839	2.5218	1.7713	1.7703

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	112.476	C1	C2	H7	108.501
C1	C2	H8	108.029	C2	C1	F4	109.728
C2	C1	H5	111.509	C2	C1	H6	111.149
C2	C3	H9	111.233	C2	C3	H10	110.183
C2	C3	H11	111.068	C3	C2	H7	110.101
C3	C2	H8	110.681	F4	C1	H5	107.923
F4	C1	H6	107.713	H5	C1	H6	108.687
H7	C2	H8	106.857	H9	C3	H10	108.362
H9	C3	H11	107.960	H10	C3	H11	107.920

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.057
2	C	-0.250
3	C	-0.427
4	F	-0.183
5	H	0.120
6	H	0.118
7	H	0.134
8	H	0.122
9	H	0.136
10	H	0.154
11	H	0.134

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

	x	y	z	Total
	-0.816	1.281	0.393	1.569
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	5.649	0.247	0.047
y	0.247	5.193	-0.035
z	0.047	-0.035	5.017

<r²> (average value of r²) Å²

<r²>	90.973
(<r²>)^1/2	9.538

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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