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 TPSSh/STO-3G

	hartrees
Energy at 0K	-215.553932
Energy at 298.15K	-215.561511
HF Energy	-215.553932
Nuclear repulsion energy	125.271067

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3485	1.97
2	A'	3348	3348	3.64
3	A'	3318	3318	2.47
4	A'	3216	3216	18.75
5	A'	1704	1704	1.70
6	A'	1682	1682	0.16
7	A'	1664	1664	0.40
8	A'	1581	1581	0.17
9	A'	1536	1536	9.34
10	A'	1436	1436	14.39
11	A'	1217	1217	7.70
12	A'	1173	1173	9.93
13	A'	1112	1112	0.65
14	A'	954	954	7.82
15	A'	442	442	1.26
16	A'	269	269	0.54
17	A"	3486	3486	3.93
18	A"	3454	3454	1.96
19	A"	3310	3310	17.97
20	A"	1698	1698	3.18
21	A"	1413	1413	0.06
22	A"	1362	1362	0.70
23	A"	1246	1246	1.68
24	A"	957	957	1.83
25	A"	794	794	3.18
26	A"	225	225	0.00
27	A"	110	110	0.73

Unscaled Zero Point Vibrational Energy (zpe) 23094.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23094.9 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/STO-3G

A	B	C
0.87719	0.11853	0.11109

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

Geometric Data calculated at TPSSh/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.141	-0.802	0.000
C2	0.000	0.766	0.000
C3	-1.491	1.203	0.000
F4	1.493	-1.207	0.000
H5	-0.383	-1.211	0.901
H6	-0.383	-1.211	-0.901
H7	0.509	1.173	-0.892
H8	0.509	1.173	0.892
H9	-1.571	2.302	0.000
H10	-2.009	0.818	-0.893
H11	-2.009	0.818	0.893

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5746	2.5853	1.4109	1.1197	1.1197	2.1979	2.1979	3.5446	2.8365	2.8365
C2	1.5746		1.5537	2.4740	2.2064	2.2064	1.1046	1.1046	2.1966	2.1992	2.1992
C3	2.5853	1.5537		3.8352	2.8049	2.8049	2.1905	2.1905	1.1018	1.1020	1.1020
F4	1.4109	2.4740	3.8352		2.0807	2.0807	2.7247	2.7247	4.6576	4.1424	4.1424
H5	1.1197	2.2064	2.8049	2.0807		1.8021	3.1134	2.5454	3.8162	3.1594	2.6004
H6	1.1197	2.2064	2.8049	2.0807	1.8021		2.5454	3.1134	3.8162	2.6004	3.1594
H7	2.1979	1.1046	2.1905	2.7247	3.1134	2.5454		1.7834	2.5291	2.5433	3.1072
H8	2.1979	1.1046	2.1905	2.7247	2.5454	3.1134	1.7834		2.5291	3.1072	2.5433
H9	3.5446	2.1966	1.1018	4.6576	3.8162	3.8162	2.5291	2.5291		1.7866	1.7866
H10	2.8365	2.1992	1.1020	4.1424	3.1594	2.6004	2.5433	3.1072	1.7866		1.7866
H11	2.8365	2.1992	1.1020	4.1424	2.6004	3.1594	3.1072	2.5433	1.7866	1.7866

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	111.467	C1	C2	H7	108.983
C1	C2	H8	108.983	C2	C1	F4	111.810
C2	C1	H5	108.780	C2	C1	H6	108.780
C2	C3	H9	110.463	C2	C3	H10	110.662
C2	C3	H11	110.662	C3	C2	H7	109.828
C3	C2	H8	109.828	F4	C1	H5	110.087
F4	C1	H6	110.087	H5	C1	H6	107.169
H7	C2	H8	107.666	H9	C3	H10	108.326
H9	C3	H11	108.326	H10	C3	H11	108.320

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.022
2	C	-0.129
3	C	-0.202
4	F	-0.103
5	H	0.058
6	H	0.058
7	H	0.068
8	H	0.068
9	H	0.071
10	H	0.067
11	H	0.067

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

	x	y	z	Total
	-0.865	0.392	0.000	0.950
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	2.835	-0.257	0.000
y	-0.257	2.670	0.000
z	0.000	0.000	2.407

<r²> (average value of r²) Å²

<r²>	106.089
(<r²>)^1/2	10.300

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at TPSSh/STO-3G

	hartrees
Energy at 0K	-215.553903
Energy at 298.15K
HF Energy	-215.553903
Nuclear repulsion energy	127.603482

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3487	3487	2.40
2	A	3486	3486	2.62
3	A	3452	3452	1.81
4	A	3346	3346	4.80
5	A	3319	3319	1.92
6	A	3308	3308	17.18
7	A	3214	3214	19.76
8	A	1702	1702	2.33
9	A	1694	1694	2.77
10	A	1669	1669	0.51
11	A	1662	1662	0.75
12	A	1579	1579	0.49
13	A	1516	1516	17.85
14	A	1492	1492	6.68
15	A	1394	1394	0.82
16	A	1346	1346	1.82
17	A	1240	1240	4.54
18	A	1219	1219	4.51
19	A	1164	1164	9.65
20	A	1073	1073	5.62
21	A	980	980	2.36
22	A	915	915	2.47
23	A	822	822	3.03
24	A	478	478	0.56
25	A	295	295	0.42
26	A	192	192	0.30
27	A	112	112	0.58

Unscaled Zero Point Vibrational Energy (zpe) 23076.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23076.8 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 TPSSh/STO-3G

A	B	C
0.46786	0.16125	0.13606

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

Geometric Data calculated at TPSSh/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.820	0.516	0.293
C2	-0.635	0.672	-0.287
C3	-1.556	-0.510	0.122
F4	1.447	-0.659	-0.172
H5	1.422	1.414	0.002
H6	0.763	0.502	1.412
H7	-0.577	0.735	-1.388
H8	-1.053	1.626	0.083
H9	-2.555	-0.398	-0.329
H10	-1.125	-1.465	-0.218
H11	-1.671	-0.552	1.217

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5746	2.5940	1.4108	1.1198	1.1197	2.1972	2.1871	3.5520	2.8226	2.8638
C2	1.5746		1.5531	2.4740	2.2059	2.2067	1.1046	1.1048	2.1985	2.1931	2.1988
C3	2.5940	1.5531		3.0216	3.5477	2.8400	2.1889	2.1943	1.1018	1.1019	1.1019
F4	1.4108	2.4740	3.0216		2.0805	2.0794	2.7422	3.3961	4.0142	2.6956	3.4156
H5	1.1198	2.2059	3.5477	2.0805		1.8039	2.5273	2.4850	4.3831	3.8499	3.8616
H6	1.1197	2.2067	2.8400	2.0794	1.8039		3.1127	2.5150	3.8536	3.1761	2.6598
H7	2.1972	1.1046	2.1889	2.7422	2.5273	3.1127		1.7841	2.5144	2.5514	3.1056
H8	2.1871	1.1048	2.1943	3.3961	2.4850	2.5150	1.7841		2.5538	3.1058	2.5323
H9	3.5520	2.1985	1.1018	4.0142	4.3831	3.8536	2.5144	2.5538		1.7881	1.7875
H10	2.8226	2.1931	1.1019	2.6956	3.8499	3.1761	2.5514	3.1058	1.7881		1.7866
H11	2.8638	2.1988	1.1019	3.4156	3.8616	2.6598	3.1056	2.5323	1.7875	1.7866

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	112.064	C1	C2	H7	108.925
C1	C2	H8	108.142	C2	C1	F4	111.818
C2	C1	H5	108.734	C2	C1	H6	108.797
C2	C3	H9	110.657	C2	C3	H10	110.221
C2	C3	H11	110.674	C3	C2	H7	109.741
C3	C2	H8	110.147	F4	C1	H5	110.066
F4	C1	H6	109.991	H5	C1	H6	107.315
H7	C2	H8	107.706	H9	C3	H10	108.470
H9	C3	H11	108.419	H10	C3	H11	108.325

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.022
2	C	-0.128
3	C	-0.203
4	F	-0.104
5	H	0.059
6	H	0.058
7	H	0.067
8	H	0.068
9	H	0.068
10	H	0.071
11	H	0.066

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

	x	y	z	Total
	-0.495	0.716	0.235	0.902
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	2.770	-0.012	-0.012
y	-0.012	2.655	0.067
z	-0.012	0.067	2.447

<r²> (average value of r²) Å²

<r²>	93.969
(<r²>)^1/2	9.694

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

using model chemistry: TPSSh/STO-3G

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: TPSSh/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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