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 PBE1PBE/6-31G

	hartrees
Energy at 0K	-218.076807
Energy at 298.15K	-218.084661
HF Energy	-218.076807
Nuclear repulsion energy	127.056251

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3024	26.31
2	A'	3086	2950	54.97
3	A'	3078	2943	4.55
4	A'	3065	2929	20.73
5	A'	1566	1497	5.62
6	A'	1552	1483	5.68
7	A'	1543	1475	2.57
8	A'	1466	1402	14.74
9	A'	1444	1380	5.33
10	A'	1369	1309	0.40
11	A'	1176	1124	0.32
12	A'	1087	1039	11.72
13	A'	1042	996	63.02
14	A'	928	887	13.09
15	A'	448	428	6.85
16	A'	265	253	4.89
17	A"	3159	3020	87.00
18	A"	3140	3002	0.21
19	A"	3119	2982	2.15
20	A"	1548	1480	11.84
21	A"	1346	1286	0.57
22	A"	1287	1230	0.03
23	A"	1200	1147	0.66
24	A"	927	886	2.34
25	A"	796	761	4.03
26	A"	234	224	0.00
27	A"	129	123	4.22

Unscaled Zero Point Vibrational Energy (zpe) 21582.3 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 20630.6 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 PBE1PBE/6-31G

A	B	C
0.90131	0.12299	0.11525

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.097	-0.786	0.000
C2	0.000	0.724	0.000
C3	-1.453	1.199	0.000
F4	1.477	-1.175	0.000
H5	-0.366	-1.221	0.892
H6	-0.366	-1.221	-0.892
H7	0.528	1.110	-0.880
H8	0.528	1.110	0.880
H9	-1.505	2.292	0.000
H10	-1.991	0.841	-0.886
H11	-1.991	0.841	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5128	2.5188	1.4334	1.0952	1.0952	2.1339	2.1339	3.4703	2.7917	2.7917
C2	1.5128		1.5286	2.4051	2.1703	2.1703	1.0965	1.0965	2.1738	2.1822	2.1822
C3	2.5188	1.5286		3.7707	2.7989	2.7989	2.1691	2.1691	1.0940	1.0965	1.0965
F4	1.4334	2.4051	3.7707		2.0481	2.0481	2.6254	2.6254	4.5728	4.1079	4.1079
H5	1.0952	2.1703	2.7989	2.0481		1.7846	3.0611	2.4957	3.7991	3.1708	2.6254
H6	1.0952	2.1703	2.7989	2.0481	1.7846		2.4957	3.0611	3.7991	2.6254	3.1708
H7	2.1339	1.0965	2.1691	2.6254	3.0611	2.4957		1.7604	2.5111	2.5329	3.0877
H8	2.1339	1.0965	2.1691	2.6254	2.4957	3.0611	1.7604		2.5111	3.0877	2.5329
H9	3.4703	2.1738	1.0940	4.5728	3.7991	3.7991	2.5111	2.5111		1.7678	1.7678
H10	2.7917	2.1822	1.0965	4.1079	3.1708	2.6254	2.5329	3.0877	1.7678		1.7715
H11	2.7917	2.1822	1.0965	4.1079	2.6254	3.1708	3.0877	2.5329	1.7678	1.7715

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	111.821	C1	C2	H7	108.682
C1	C2	H8	108.682	C2	C1	F4	109.412
C2	C1	H5	111.639	C2	C1	H6	111.639
C2	C3	H9	110.875	C2	C3	H10	111.396
C2	C3	H11	111.396	C3	C2	H7	110.359
C3	C2	H8	110.359	F4	C1	H5	107.430
F4	C1	H6	107.430	H5	C1	H6	109.115
H7	C2	H8	106.785	H9	C3	H10	107.613
H9	C3	H11	107.613	H10	C3	H11	107.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.021
2	C	-0.359
3	C	-0.511
4	F	-0.364
5	H	0.163
6	H	0.163
7	H	0.185
8	H	0.185
9	H	0.180
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
	-2.122	0.927	0.000	2.316
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.508	2.645	0.000
y	2.645	-25.735	0.000
z	0.000	0.000	-24.432

Traceless
	x	y	z
x	-3.425	2.645	0.000
y	2.645	0.735	0.000
z	0.000	0.000	2.690

Polar
3z²-r²	5.380
x²-y²	-2.774
xy	2.645
xz	0.000
yz	0.000

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

	x	y	z
x	5.015	-0.259	0.000
y	-0.259	4.890	0.000
z	0.000	0.000	4.569

<r²> (average value of r²) Å²

<r²>	104.468
(<r²>)^1/2	10.221

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-218.077277
Energy at 298.15K
HF Energy	-218.077277
Nuclear repulsion energy	129.648970

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3036	19.62
2	A	3158	3019	58.89
3	A	3150	3011	28.81
4	A	3117	2979	15.32
5	A	3086	2950	31.00
6	A	3071	2935	21.03
7	A	3067	2932	22.36
8	A	1557	1489	2.02
9	A	1555	1487	13.23
10	A	1540	1472	9.19
11	A	1527	1460	4.32
12	A	1462	1398	10.43
13	A	1434	1370	9.77
14	A	1424	1361	0.13
15	A	1331	1273	0.70
16	A	1282	1225	0.42
17	A	1194	1141	1.33
18	A	1148	1098	5.72
19	A	1118	1069	18.46
20	A	990	947	49.23
21	A	950	908	9.05
22	A	903	863	6.25
23	A	795	760	1.09
24	A	482	460	3.97
25	A	318	304	2.08
26	A	226	216	2.55
27	A	147	141	3.57

Unscaled Zero Point Vibrational Energy (zpe) 21604.6 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 20651.8 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 PBE1PBE/6-31G

A	B	C
0.46750	0.17173	0.14307

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.787	0.546	0.295
C2	-0.604	0.662	-0.286
C3	-1.510	-0.498	0.122
F4	1.392	-0.673	-0.167
H5	1.436	1.368	-0.021
H6	0.765	0.497	1.389
H7	-0.525	0.710	-1.379
H8	-1.032	1.619	0.042
H9	-2.495	-0.416	-0.347
H10	-1.062	-1.449	-0.180
H11	-1.654	-0.524	1.209

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5126	2.5291	1.4371	1.0942	1.0953	2.1339	2.1276	3.4804	2.7614	2.8177
C2	1.5126		1.5272	2.4048	2.1750	2.1703	1.0971	1.0987	2.1776	2.1624	2.1780
C3	2.5291	1.5272		2.9221	3.4900	2.7881	2.1642	2.1720	1.0944	1.0938	1.0966
F4	1.4371	2.4048	2.9221		2.0470	2.0458	2.6570	3.3431	3.9005	2.5745	3.3464
H5	1.0942	2.1750	3.4900	2.0470		1.7879	2.4745	2.4812	4.3294	3.7685	3.8263
H6	1.0953	2.1703	2.7881	2.0458	1.7879		3.0620	2.5110	3.8054	3.0973	2.6325
H7	2.1339	1.0971	2.1642	2.6570	2.4745	3.0620		1.7616	2.4932	2.5270	3.0817
H8	2.1276	1.0987	2.1720	3.3431	2.4812	2.5110	1.7616		2.5369	3.0763	2.5184
H9	3.4804	2.1776	1.0944	3.9005	4.3294	3.8054	2.4932	2.5369		1.7742	1.7719
H10	2.7614	2.1624	1.0938	2.5745	3.7685	3.0973	2.5270	3.0763	1.7742		1.7713
H11	2.8177	2.1780	1.0966	3.3464	3.8263	2.6325	3.0817	2.5184	1.7719	1.7713

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	112.609	C1	C2	H7	108.666
C1	C2	H8	108.081	C2	C1	F4	109.203
C2	C1	H5	112.104	C2	C1	H6	111.653
C2	C3	H9	111.262	C2	C3	H10	110.083
C2	C3	H11	111.160	C3	C2	H7	110.033
C3	C2	H8	110.554	F4	C1	H5	107.157
F4	C1	H6	107.002	H5	C1	H6	109.493
H7	C2	H8	106.695	H9	C3	H10	108.345
H9	C3	H11	107.943	H10	C3	H11	107.930

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.013
2	C	-0.360
3	C	-0.493
4	F	-0.363
5	H	0.168
6	H	0.164
7	H	0.185
8	H	0.166
9	H	0.168
10	H	0.191
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
	-1.121	1.758	0.550	2.156
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.922	2.225	0.795
y	2.225	-25.171	0.004
z	0.795	0.004	-24.505

Traceless
	x	y	z
x	-2.084	2.225	0.795
y	2.225	0.542	0.004
z	0.795	0.004	1.541

Polar
3z²-r²	3.083
x²-y²	-1.751
xy	2.225
xz	0.795
yz	0.004

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

	x	y	z
x	5.026	0.143	0.006
y	0.143	4.799	0.015
z	0.006	0.015	4.626

<r²> (average value of r²) Å²

<r²>	91.644
(<r²>)^1/2	9.573

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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