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 wB97X-D/SDD

	hartrees
Energy at 0K	-218.306277
Energy at 298.15K	-218.314094
HF Energy	-218.306277
Nuclear repulsion energy

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 wB97X-D/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3176	47.39
2	A'	3109	3109	74.49
3	A'	3104	3104	1.30
4	A'	3068	3068	35.21
5	A'	1553	1553	16.24
6	A'	1544	1544	0.17
7	A'	1540	1540	4.42
8	A'	1460	1460	19.85
9	A'	1449	1449	6.00
10	A'	1373	1373	0.74
11	A'	1171	1171	0.12
12	A'	1078	1078	7.36
13	A'	1005	1005	82.42
14	A'	918	918	16.66
15	A'	442	442	7.85
16	A'	268	268	5.50
17	A"	3190	3190	106.56
18	A"	3166	3166	10.30
19	A"	3147	3147	8.12
20	A"	1538	1538	13.99
21	A"	1334	1334	0.45
22	A"	1279	1279	0.37
23	A"	1196	1196	0.94
24	A"	926	926	1.58
25	A"	804	804	5.58
26	A"	226	226	0.00
27	A"	126	126	5.36

Unscaled Zero Point Vibrational Energy (zpe) 21594.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21594.8 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 wB97X-D/SDD

A	B	C
0.89053	0.12156	0.11385

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

Geometric Data calculated at wB97X-D/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.099	-0.783	0.000
C2	0.000	0.736	0.000
C3	-1.472	1.190	0.000
F4	1.494	-1.177	0.000
H5	-0.350	-1.222	0.897
H6	-0.350	-1.222	-0.897
H7	0.517	1.129	-0.882
H8	0.517	1.129	0.882
H9	-1.539	2.282	0.000
H10	-2.001	0.822	-0.887
H11	-2.001	0.822	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5226	2.5221	1.4501	1.0948	1.0948	2.1466	2.1466	3.4754	2.7872	2.7872
C2	1.5226		1.5404	2.4279	2.1821	2.1821	1.0950	1.0950	2.1815	2.1900	2.1900
C3	2.5221	1.5404		3.7952	2.8072	2.8072	2.1763	2.1763	1.0939	1.0963	1.0963
F4	1.4501	2.4279	3.7952		2.0516	2.0516	2.6555	2.6555	4.6011	4.1226	4.1226
H5	1.0948	2.1821	2.8072	2.0516		1.7938	3.0727	2.5054	3.8073	3.1750	2.6266
H6	1.0948	2.1821	2.8072	2.0516	1.7938		2.5054	3.0727	3.8073	2.6266	3.1750
H7	2.1466	1.0950	2.1763	2.6555	3.0727	2.5054		1.7642	2.5170	2.5358	3.0919
H8	2.1466	1.0950	2.1763	2.6555	2.5054	3.0727	1.7642		2.5170	3.0919	2.5358
H9	3.4754	2.1815	1.0939	4.6011	3.8073	3.8073	2.5170	2.5170		1.7698	1.7698
H10	2.7872	2.1900	1.0963	4.1226	3.1750	2.6266	2.5358	3.0919	1.7698		1.7738
H11	2.7872	2.1900	1.0963	4.1226	2.6266	3.1750	3.0919	2.5358	1.7698	1.7738

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	110.856	C1	C2	H7	109.091
C1	C2	H8	109.091	C2	C1	F4	109.489
C2	C1	H5	111.920	C2	C1	H6	111.920
C2	C3	H9	110.669	C2	C3	H10	111.200
C2	C3	H11	111.200	C3	C2	H7	110.194
C3	C2	H8	110.194	F4	C1	H5	106.609
F4	C1	H6	106.609	H5	C1	H6	110.015
H7	C2	H8	107.335	H9	C3	H10	107.815
H9	C3	H11	107.815	H10	C3	H11	107.996

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.113
2	C	-0.359
3	C	-0.631
4	F	-0.298
5	H	0.184
6	H	0.184
7	H	0.208
8	H	0.208
9	H	0.220
10	H	0.198
11	H	0.198

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

	x	y	z	Total
	-2.452	1.045	0.000	2.665
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.028	3.111	0.000
y	3.111	-25.663	0.000
z	0.000	0.000	-24.035

Traceless
	x	y	z
x	-4.179	3.111	0.000
y	3.111	0.868	0.000
z	0.000	0.000	3.311

Polar
3z²-r²	6.622
x²-y²	-3.365
xy	3.111
xz	0.000
yz	0.000

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

	x	y	z
x	4.979	-0.333	0.000
y	-0.333	4.802	0.000
z	0.000	0.000	4.401

<r²> (average value of r²) Å²

<r²>	105.434
(<r²>)^1/2	10.268

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/SDD

	hartrees
Energy at 0K	-218.306164
Energy at 298.15K
HF Energy	-218.306164
Nuclear repulsion energy	128.658773

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 wB97X-D/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3186	69.49
2	A	3184	3184	38.20
3	A	3165	3165	55.49
4	A	3141	3141	12.96
5	A	3110	3110	49.63
6	A	3083	3083	22.62
7	A	3070	3070	40.89
8	A	1545	1545	8.97
9	A	1544	1544	15.58
10	A	1533	1533	7.09
11	A	1514	1514	8.96
12	A	1461	1461	13.42
13	A	1432	1432	6.78
14	A	1418	1418	2.78
15	A	1320	1320	1.03
16	A	1267	1267	1.04
17	A	1184	1184	1.58
18	A	1145	1145	4.29
19	A	1109	1109	17.54
20	A	975	975	47.87
21	A	943	943	26.40
22	A	891	891	10.08
23	A	787	787	1.56
24	A	474	474	4.97
25	A	322	322	2.23
26	A	222	222	2.50
27	A	128	128	4.08

Unscaled Zero Point Vibrational Energy (zpe) 21575.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21575.6 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 wB97X-D/SDD

A	B	C
0.47095	0.16533	0.13975

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

Geometric Data calculated at wB97X-D/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.781	0.543	0.313
C2	-0.608	0.650	-0.303
C3	-1.540	-0.496	0.125
F4	1.433	-0.660	-0.172
H5	1.425	1.379	0.025
H6	0.738	0.453	1.403
H7	-0.508	0.668	-1.394
H8	-1.035	1.616	-0.001
H9	-2.518	-0.402	-0.357
H10	-1.111	-1.463	-0.154
H11	-1.694	-0.493	1.211

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5228	2.5497	1.4524	1.0938	1.0948	2.1425	2.1322	3.4965	2.7965	2.8292
C2	1.5228		1.5378	2.4288	2.1843	2.1817	1.0955	1.0983	2.1813	2.1767	2.1857
C3	2.5497	1.5378		2.9923	3.5094	2.7785	2.1737	2.1745	1.0946	1.0940	1.0965
F4	1.4524	2.4288	2.9923		2.0491	2.0505	2.6503	3.3617	3.9640	2.6675	3.4233
H5	1.0938	2.1843	3.5094	2.0491		1.7973	2.5013	2.4716	4.3434	3.8129	3.8260
H6	1.0948	2.1817	2.7785	2.0505	1.7973		3.0694	2.5430	3.7984	3.0840	2.6161
H7	2.1425	1.0955	2.1737	2.6503	2.5013	3.0694		1.7652	2.5017	2.5372	3.0881
H8	2.1322	1.0983	2.1745	3.3617	2.4716	2.5430	1.7652		2.5288	3.0829	2.5196
H9	3.4965	2.1813	1.0946	3.9640	4.3434	3.7984	2.5017	2.5288		1.7741	1.7734
H10	2.7965	2.1767	1.0940	2.6675	3.8129	3.0840	2.5372	3.0829	1.7741		1.7729
H11	2.8292	2.1857	1.0965	3.4233	3.8260	2.6161	3.0881	2.5196	1.7734	1.7729

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	112.827	C1	C2	H7	108.724
C1	C2	H8	107.772	C2	C1	F4	109.413
C2	C1	H5	112.143	C2	C1	H6	111.873
C2	C3	H9	110.794	C2	C3	H10	110.466
C2	C3	H11	111.032	C3	C2	H7	110.138
C3	C2	H8	110.039	F4	C1	H5	106.316
F4	C1	H6	106.370	H5	C1	H6	110.405
H7	C2	H8	107.151	H9	C3	H10	108.308
H9	C3	H11	108.068	H10	C3	H11	108.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.123
2	C	-0.350
3	C	-0.622
4	F	-0.300
5	H	0.194
6	H	0.181
7	H	0.212
8	H	0.185
9	H	0.206
10	H	0.227
11	H	0.190

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

	x	y	z	Total
	-1.381	1.987	0.665	2.510
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.286	2.497	0.951
y	2.497	-24.965	-0.024
z	0.951	-0.024	-24.157

Traceless
	x	y	z
x	-2.726	2.497	0.951
y	2.497	0.757	-0.024
z	0.951	-0.024	1.969

Polar
3z²-r²	3.938
x²-y²	-2.322
xy	2.497
xz	0.951
yz	-0.024

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

	x	y	z
x	4.932	0.083	-0.011
y	0.083	4.710	0.029
z	-0.011	0.029	4.463

<r²> (average value of r²) Å²

<r²>	93.282
(<r²>)^1/2	9.658

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

using model chemistry: wB97X-D/SDD

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2FCH2CH3 (1-Fluoropropane)

using model chemistry: wB97X-D/SDD

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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