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 PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-218.154762
Energy at 298.15K	-218.162502
HF Energy	-218.154762
Nuclear repulsion energy	127.234263

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 PBEPBEultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3047	3016	31.97
2	A'	2975	2944	52.32
3	A'	2967	2937	17.66
4	A'	2949	2918	36.50
5	A'	1485	1470	6.91
6	A'	1473	1458	3.11
7	A'	1458	1443	0.34
8	A'	1396	1381	17.56
9	A'	1378	1364	1.58
10	A'	1297	1283	0.35
11	A'	1114	1102	1.07
12	A'	1035	1024	29.64
13	A'	1015	1004	78.62
14	A'	881	872	10.19
15	A'	439	435	6.28
16	A'	258	255	3.11
17	A"	3037	3005	84.68
18	A"	3013	2982	11.76
19	A"	2987	2956	17.00
20	A"	1473	1457	10.08
21	A"	1290	1276	0.17
22	A"	1238	1226	0.21
23	A"	1161	1149	1.07
24	A"	876	867	2.12
25	A"	751	743	2.52
26	A"	228	225	0.00
27	A"	127	126	2.80

Unscaled Zero Point Vibrational Energy (zpe) 20673.5 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 20458.5 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 PBEPBEultrafine/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 PBEPBEultrafine/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	-0.788	0.000
C2	0.000	0.726	0.000
C3	-1.458	1.194	0.000
F4	1.468	-1.170	0.000
H5	-0.354	-1.227	0.898
H6	-0.354	-1.227	-0.898
H7	0.530	1.118	-0.884
H8	0.530	1.118	0.884
H9	-1.523	2.292	0.000
H10	-2.001	0.832	-0.889
H11	-2.001	0.832	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5182	2.5313	1.4039	1.1048	1.1048	2.1409	2.1409	3.4888	2.8105	2.8105
C2	1.5182		1.5312	2.3981	2.1783	2.1783	1.1031	1.1031	2.1840	2.1916	2.1916
C3	2.5313	1.5312		3.7616	2.8080	2.8080	2.1775	2.1775	1.0999	1.1022	1.1022
F4	1.4039	2.3981	3.7616		2.0318	2.0318	2.6261	2.6261	4.5748	4.1025	4.1025
H5	1.1048	2.1783	2.8080	2.0318		1.7952	3.0749	2.5060	3.8148	3.1847	2.6367
H6	1.1048	2.1783	2.8080	2.0318	1.7952		2.5060	3.0749	3.8148	2.6367	3.1847
H7	2.1409	1.1031	2.1775	2.6261	3.0749	2.5060		1.7688	2.5249	2.5470	3.1034
H8	2.1409	1.1031	2.1775	2.6261	2.5060	3.0749	1.7688		2.5249	3.1034	2.5470
H9	3.4888	2.1840	1.0999	4.5748	3.8148	3.8148	2.5249	2.5249		1.7743	1.7743
H10	2.8105	2.1916	1.1022	4.1025	3.1847	2.6367	2.5470	3.1034	1.7743		1.7773
H11	2.8105	2.1916	1.1022	4.1025	2.6367	3.1847	3.1034	2.5470	1.7743	1.7773

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	112.215	C1	C2	H7	108.479
C1	C2	H8	108.479	C2	C1	F4	110.241
C2	C1	H5	111.316	C2	C1	H6	111.316
C2	C3	H9	111.154	C2	C3	H10	111.628
C2	C3	H11	111.628	C3	C2	H7	110.446
C3	C2	H8	110.446	F4	C1	H5	107.573
F4	C1	H6	107.573	H5	C1	H6	108.671
H7	C2	H8	106.585	H9	C3	H10	107.368
H9	C3	H11	107.368	H10	C3	H11	107.465

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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	2.084	0.000
y	2.084	-26.211	0.000
z	0.000	0.000	-24.881

Traceless
	x	y	z
x	-2.889	2.084	0.000
y	2.084	0.448	0.000
z	0.000	0.000	2.442

Polar
3z²-r²	4.884
x²-y²	-2.225
xy	2.084
xz	0.000
yz	0.000

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

	x	y	z
x	5.687	-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 PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-218.155492
Energy at 298.15K
HF Energy	-218.155492
Nuclear repulsion energy	129.629679

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 PBEPBEultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3057	3025	27.12
2	A	3040	3008	50.40
3	A	3009	2977	60.39
4	A	2995	2964	23.31
5	A	2972	2941	26.06
6	A	2961	2930	24.10
7	A	2952	2921	42.23
8	A	1479	1464	9.83
9	A	1478	1462	4.09
10	A	1464	1448	7.07
11	A	1437	1422	4.41
12	A	1390	1376	11.32
13	A	1371	1357	7.32
14	A	1342	1328	0.28
15	A	1273	1260	1.23
16	A	1240	1227	0.72
17	A	1146	1134	1.16
18	A	1094	1083	5.42
19	A	1056	1045	41.22
20	A	953	943	56.46
21	A	899	890	4.10
22	A	862	853	4.47
23	A	749	741	0.65
24	A	468	463	3.48
25	A	311	308	1.08
26	A	218	216	1.70
27	A	144	142	2.23

Unscaled Zero Point Vibrational Energy (zpe) 20679.2 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 20464.2 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 PBEPBEultrafine/6-311G*

A	B	C
0.47726	0.16900	0.14202

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

Geometric Data calculated at PBEPBEultrafine/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	0.660	-0.280
C3	-1.531	-0.487	0.118
F4	1.399	-0.664	-0.170
H5	1.448	1.360	-0.010
H6	0.778	0.466	1.398
H7	-0.520	0.722	-1.379
H8	-1.009	1.629	0.058
H9	-2.525	-0.375	-0.341
H10	-1.117	-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	2.1414	2.1341	3.5011	2.7956	2.8359
C2	1.5183		1.5301	2.3993	2.1801	2.1791	1.1038	1.1054	2.1870	2.1762	2.1876
C3	2.5452	1.5301		2.9498	3.5073	2.8066	2.1733	2.1796	1.1004	1.0996	1.1025
F4	1.4066	2.3993	2.9498		2.0307	2.0298	2.6589	3.3328	3.9385	2.6368	3.3678
H5	1.1035	2.1801	3.5073	2.0307		1.7977	2.4814	2.4725	4.3476	3.8113	3.8452
H6	1.1050	2.1791	2.8066	2.0298	1.7977		3.0766	2.5176	3.8261	3.1366	2.6493
H7	2.1414	1.1038	2.1733	2.6589	2.4814	3.0766		1.7687	2.5094	2.5425	3.0980
H8	2.1341	1.1054	2.1796	3.3328	2.4725	2.5176	1.7687		2.5438	3.0945	2.5350
H9	3.5011	2.1870	1.1004	3.9385	4.3476	3.8261	2.5094	2.5438		1.7788	1.7786
H10	2.7956	2.1762	1.0996	2.6368	3.8113	3.1366	2.5425	3.0945	1.7788		1.7774
H11	2.8359	2.1876	1.1025	3.3678	3.8452	2.6493	3.0980	2.5350	1.7786	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	113.213	C1	C2	H7	108.470
C1	C2	H8	107.818	C2	C1	F4	110.174
C2	C1	H5	111.531	C2	C1	H6	111.365
C2	C3	H9	111.437	C2	C3	H10	110.629
C2	C3	H11	111.363	C3	C2	H7	110.145
C3	C2	H8	110.551	F4	C1	H5	107.389
F4	C1	H6	107.233	H5	C1	H6	108.975
H7	C2	H8	106.380	H9	C3	H10	107.912
H9	C3	H11	107.693	H10	C3	H11	107.640

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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
	-0.907	1.404	0.429	1.725
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.180	1.615	0.581
y	1.615	-25.685	0.052
z	0.581	0.052	-25.076

Traceless
	x	y	z
x	-1.799	1.615	0.581
y	1.615	0.443	0.052
z	0.581	0.052	1.357

Polar
3z²-r²	2.713
x²-y²	-1.495
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>	92.519
(<r²>)^1/2	9.619

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

using model chemistry: PBEPBEultrafine/6-311G*

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: PBEPBEultrafine/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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