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 PBEPBE/6-311G*

	hartrees
Energy at 0K	-218.154746
Energy at 298.15K	-218.162478
HF Energy	-218.154746
Nuclear repulsion energy	127.234249

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	3016	31.97
2	A'	2975	2944	52.99
3	A'	2968	2937	17.28
4	A'	2949	2918	36.08
5	A'	1485	1470	7.06
6	A'	1473	1458	2.94
7	A'	1458	1443	0.34
8	A'	1393	1379	18.07
9	A'	1377	1363	1.02
10	A'	1295	1282	0.41
11	A'	1114	1102	1.09
12	A'	1032	1022	33.21
13	A'	1014	1004	75.12
14	A'	881	872	10.17
15	A'	439	435	6.25
16	A'	257	255	3.12
17	A"	3037	3006	85.00
18	A"	3013	2982	11.57
19	A"	2987	2956	16.84
20	A"	1473	1458	10.09
21	A"	1288	1274	0.18
22	A"	1236	1224	0.20
23	A"	1160	1148	1.09
24	A"	874	865	2.09
25	A"	750	743	2.53
26	A"	230	228	0.00
27	A"	123	122	2.80

Unscaled Zero Point Vibrational Energy (zpe) 20666.0 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 20451.1 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 PBEPBE/6-311G*

A	B	C
0.90291	0.12323	0.11555

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.118	-0.787	0.000
C2	0.000	0.726	0.000
C3	-1.458	1.193	0.000
F4	1.468	-1.170	0.000
H5	-0.353	-1.227	0.898
H6	-0.353	-1.227	-0.898
H7	0.530	1.118	-0.884
H8	0.530	1.118	0.884
H9	-1.524	2.291	0.000
H10	-2.001	0.831	-0.889
H11	-2.001	0.831	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5182	2.5312	1.4038	1.1048	1.1048	2.1410	2.1410	3.4889	2.8102	2.8102
C2	1.5182		1.5313	2.3982	2.1782	2.1782	1.1031	1.1031	2.1843	2.1916	2.1916
C3	2.5312	1.5313		3.7617	2.8077	2.8077	2.1776	2.1776	1.0999	1.1022	1.1022
F4	1.4038	2.3982	3.7617		2.0317	2.0317	2.6263	2.6263	4.5751	4.1023	4.1023
H5	1.1048	2.1782	2.8077	2.0317		1.7951	3.0749	2.5060	3.8147	3.1843	2.6361
H6	1.1048	2.1782	2.8077	2.0317	1.7951		2.5060	3.0749	3.8147	2.6361	3.1843
H7	2.1410	1.1031	2.1776	2.6263	3.0749	2.5060		1.7687	2.5252	2.5471	3.1034
H8	2.1410	1.1031	2.1776	2.6263	2.5060	3.0749	1.7687		2.5252	3.1034	2.5471
H9	3.4889	2.1843	1.0999	4.5751	3.8147	3.8147	2.5252	2.5252		1.7744	1.7744
H10	2.8102	2.1916	1.1022	4.1023	3.1843	2.6361	2.5471	3.1034	1.7744		1.7772
H11	2.8102	2.1916	1.1022	4.1023	2.6361	3.1843	3.1034	2.5471	1.7744	1.7772

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	112.207	C1	C2	H7	108.485
C1	C2	H8	108.485	C2	C1	F4	110.251
C2	C1	H5	111.312	C2	C1	H6	111.312
C2	C3	H9	111.169	C2	C3	H10	111.619
C2	C3	H11	111.619	C3	C2	H7	110.447
C3	C2	H8	110.447	F4	C1	H5	107.576
F4	C1	H6	107.576	H5	C1	H6	108.665
H7	C2	H8	106.580	H9	C3	H10	107.374
H9	C3	H11	107.374	H10	C3	H11	107.458

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.101
2	C	-0.474
3	C	-0.655
4	F	-0.250
5	H	0.190
6	H	0.190
7	H	0.221
8	H	0.221
9	H	0.227
10	H	0.216
11	H	0.216

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

	x	y	z	Total
	-1.651	0.758	0.000	1.817
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.435	2.083	0.000
y	2.083	-26.211	0.000
z	0.000	0.000	-24.882

Traceless
	x	y	z
x	-2.889	2.083	0.000
y	2.083	0.448	0.000
z	0.000	0.000	2.441

Polar
3z²-r²	4.882
x²-y²	-2.225
xy	2.083
xz	0.000
yz	0.000

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

	x	y	z
x	5.686	-0.301	0.000
y	-0.301	5.670	0.000
z	0.000	0.000	5.091

<r²> (average value of r²) Å²

<r²>	104.588
(<r²>)^1/2	10.227

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-218.155481
Energy at 298.15K
HF Energy	-218.155481
Nuclear repulsion energy	129.627518

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3057	3026	27.14
2	A	3041	3009	50.55
3	A	3009	2978	60.10
4	A	2996	2965	23.67
5	A	2972	2941	26.17
6	A	2962	2931	22.95
7	A	2952	2922	42.95
8	A	1479	1463	10.31
9	A	1477	1462	3.51
10	A	1463	1448	7.19
11	A	1438	1423	4.41
12	A	1390	1375	11.37
13	A	1371	1356	7.33
14	A	1343	1329	0.27
15	A	1273	1260	1.22
16	A	1240	1228	0.71
17	A	1146	1134	1.16
18	A	1095	1083	5.27
19	A	1056	1045	41.53
20	A	953	943	56.29
21	A	899	890	4.13
22	A	861	853	4.46
23	A	748	741	0.64
24	A	467	462	3.52
25	A	310	306	1.10
26	A	215	212	1.66
27	A	141	139	2.22

Unscaled Zero Point Vibrational Energy (zpe) 20676.7 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 20461.7 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 PBEPBE/6-311G*

A	B	C
0.47733	0.16897	0.14201

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.800	0.520	0.295
C2	-0.599	0.659	-0.280
C3	-1.531	-0.487	0.118
F4	1.400	-0.664	-0.170
H5	1.448	1.360	-0.010
H6	0.778	0.466	1.398
H7	-0.521	0.722	-1.379
H8	-1.009	1.629	0.059
H9	-2.525	-0.375	-0.342
H10	-1.116	-1.453	-0.204
H11	-1.670	-0.530	1.211

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5183	2.5452	1.4066	1.1035	1.1050	2.1413	2.1338	3.5011	2.7951	2.8360
C2	1.5183		1.5301	2.3996	2.1800	2.1790	1.1038	1.1053	2.1871	2.1760	2.1876
C3	2.5452	1.5301		2.9502	3.5072	2.8065	2.1733	2.1796	1.1004	1.0996	1.1025
F4	1.4066	2.3996	2.9502		2.0308	2.0298	2.6592	3.3328	3.9387	2.6368	3.3685
H5	1.1035	2.1800	3.5072	2.0308		1.7977	2.4812	2.4720	4.3476	3.8109	3.8452
H6	1.1050	2.1790	2.8065	2.0298	1.7977		3.0765	2.5173	3.8262	3.1359	2.6494
H7	2.1413	1.1038	2.1733	2.6592	2.4812	3.0765		1.7688	2.5093	2.5426	3.0979
H8	2.1338	1.1053	2.1796	3.3328	2.4720	2.5173	1.7688		2.5444	3.0944	2.5348
H9	3.5011	2.1871	1.1004	3.9387	4.3476	3.8262	2.5093	2.5444		1.7788	1.7788
H10	2.7951	2.1760	1.0996	2.6368	3.8109	3.1359	2.5426	3.0944	1.7788		1.7774
H11	2.8360	2.1876	1.1025	3.3685	3.8452	2.6494	3.0979	2.5348	1.7788	1.7774

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	113.217	C1	C2	H7	108.466
C1	C2	H8	107.799	C2	C1	F4	110.191
C2	C1	H5	111.524	C2	C1	H6	111.363
C2	C3	H9	111.450	C2	C3	H10	110.614
C2	C3	H11	111.360	C3	C2	H7	110.148
C3	C2	H8	110.560	F4	C1	H5	107.387
F4	C1	H6	107.228	H5	C1	H6	108.974
H7	C2	H8	106.383	H9	C3	H10	107.909
H9	C3	H11	107.702	H10	C3	H11	107.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.117
2	C	-0.468
3	C	-0.643
4	F	-0.251
5	H	0.200
6	H	0.191
7	H	0.220
8	H	0.208
9	H	0.220
10	H	0.230
11	H	0.211

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

	x	y	z	Total
	-0.908	1.404	0.429	1.725
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.182	1.615	0.581
y	1.615	-25.685	0.052
z	0.581	0.052	-25.076

Traceless
	x	y	z
x	-1.801	1.615	0.581
y	1.615	0.444	0.052
z	0.581	0.052	1.358

Polar
3z²-r²	2.716
x²-y²	-1.497
xy	1.615
xz	0.581
yz	0.052

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

	x	y	z
x	5.818	0.274	0.073
y	0.274	5.416	-0.044
z	0.073	-0.044	5.222

<r²> (average value of r²) Å²

<r²>	92.526
(<r²>)^1/2	9.619

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

using model chemistry: PBEPBE/6-311G*

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: PBEPBE/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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