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/6-31G(2df,p)

	hartrees
Energy at 0K	-218.111631
Energy at 298.15K	-218.119349
HF Energy	-218.111631
Nuclear repulsion energy	127.476462

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	3031	22.07
2	A'	2980	2949	41.25
3	A'	2974	2944	8.58
4	A'	2929	2899	39.63
5	A'	1471	1456	2.90
6	A'	1455	1441	2.70
7	A'	1441	1426	0.27
8	A'	1384	1370	15.49
9	A'	1358	1344	0.38
10	A'	1282	1269	1.59
11	A'	1106	1095	4.51
12	A'	1060	1049	89.37
13	A'	1025	1015	2.42
14	A'	876	867	7.94
15	A'	439	435	4.85
16	A'	254	251	2.05
17	A"	3051	3019	48.25
18	A"	3021	2990	10.48
19	A"	2970	2939	31.43
20	A"	1452	1437	6.24
21	A"	1271	1258	0.15
22	A"	1228	1215	0.30
23	A"	1158	1146	0.84
24	A"	863	854	1.66
25	A"	741	733	2.27
26	A"	227	225	0.00
27	A"	124	122	2.06

Unscaled Zero Point Vibrational Energy (zpe) 20600.3 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 20388.1 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/6-31G(2df,p)

A	B	C
0.90049	0.12388	0.11609

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.130	-0.789	0.000
C2	0.000	0.729	0.000
C3	-1.464	1.181	0.000
F4	1.467	-1.158	0.000
H5	-0.355	-1.225	0.896
H6	-0.355	-1.225	-0.896
H7	0.525	1.126	-0.886
H8	0.525	1.126	0.886
H9	-1.538	2.280	0.000
H10	-2.000	0.810	-0.890
H11	-2.000	0.810	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5236	2.5350	1.3864	1.1081	1.1081	2.1470	2.1470	3.4931	2.8089	2.8089
C2	1.5236		1.5326	2.3901	2.1786	2.1786	1.1040	1.1040	2.1842	2.1907	2.1907
C3	2.5350	1.5326		3.7503	2.7972	2.7972	2.1787	2.1787	1.1008	1.1030	1.1030
F4	1.3864	2.3901	3.7503		2.0311	2.0311	2.6248	2.6248	4.5660	4.0850	4.0850
H5	1.1081	2.1786	2.7972	2.0311		1.7914	3.0786	2.5107	3.8060	3.1684	2.6173
H6	1.1081	2.1786	2.7972	2.0311	1.7914		2.5107	3.0786	3.8060	2.6173	3.1684
H7	2.1470	1.1040	2.1787	2.6248	3.0786	2.5107		1.7718	2.5245	2.5451	3.1034
H8	2.1470	1.1040	2.1787	2.6248	2.5107	3.0786	1.7718		2.5245	3.1034	2.5451
H9	3.4931	2.1842	1.1008	4.5660	3.8060	3.8060	2.5245	2.5245		1.7788	1.7788
H10	2.8089	2.1907	1.1030	4.0850	3.1684	2.6173	2.5451	3.1034	1.7788		1.7799
H11	2.8089	2.1907	1.1030	4.0850	2.6173	3.1684	3.1034	2.5451	1.7788	1.7799

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	112.083	C1	C2	H7	108.533
C1	C2	H8	108.533	C2	C1	F4	110.349
C2	C1	H5	110.761	C2	C1	H6	110.761
C2	C3	H9	111.017	C2	C3	H10	111.397
C2	C3	H11	111.397	C3	C2	H7	110.391
C3	C2	H8	110.391	F4	C1	H5	108.508
F4	C1	H6	108.508	H5	C1	H6	107.869
H7	C2	H8	106.735	H9	C3	H10	107.635
H9	C3	H11	107.635	H10	C3	H11	107.571

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.082
2	C	-0.220
3	C	-0.418
4	F	-0.128
5	H	0.105
6	H	0.105
7	H	0.121
8	H	0.121
9	H	0.135
10	H	0.131
11	H	0.131

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

	x	y	z	Total
	-1.419	0.694	0.000	1.580
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.492	1.801	0.000
y	1.801	-25.513	0.000
z	0.000	0.000	-24.418

Traceless
	x	y	z
x	-2.527	1.801	0.000
y	1.801	0.442	0.000
z	0.000	0.000	2.084

Polar
3z²-r²	4.169
x²-y²	-1.979
xy	1.801
xz	0.000
yz	0.000

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

	x	y	z
x	5.580	-0.332	0.000
y	-0.332	5.570	0.000
z	0.000	0.000	5.038

<r²> (average value of r²) Å²

<r²>	103.798
(<r²>)^1/2	10.188

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-218.112321
Energy at 298.15K
HF Energy	-218.112321
Nuclear repulsion energy	130.007727

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	3041	18.36
2	A	3056	3025	33.18
3	A	3015	2984	21.22
4	A	2986	2955	64.98
5	A	2980	2949	15.49
6	A	2968	2937	5.73
7	A	2934	2903	45.33
8	A	1463	1448	1.60
9	A	1460	1445	5.78
10	A	1444	1429	5.47
11	A	1423	1408	1.99
12	A	1382	1368	12.76
13	A	1351	1337	4.25
14	A	1328	1314	0.61
15	A	1259	1246	1.07
16	A	1235	1222	0.91
17	A	1142	1130	1.09
18	A	1093	1081	16.38
19	A	1068	1057	40.25
20	A	961	952	32.92
21	A	890	881	2.39
22	A	862	853	3.25
23	A	745	737	0.65
24	A	465	460	2.31
25	A	303	300	0.95
26	A	211	209	1.48
27	A	142	141	1.67

Unscaled Zero Point Vibrational Energy (zpe) 20617.9 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 20405.6 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 PBEPBE/6-31G(2df,p)

A	B	C
0.47551	0.17142	0.14347

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.807	0.513	0.291
C2	-0.597	0.669	-0.277
C3	-1.521	-0.487	0.118
F4	1.380	-0.667	-0.171
H5	1.458	1.356	-0.011
H6	0.782	0.472	1.398
H7	-0.524	0.740	-1.377
H8	-1.003	1.635	0.075
H9	-2.515	-0.387	-0.345
H10	-1.087	-1.447	-0.203
H11	-1.660	-0.531	1.212

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5228	2.5404	1.3907	1.1067	1.1083	2.1457	2.1401	3.5003	2.7699	2.8334
C2	1.5228		1.5318	2.3885	2.1833	2.1784	1.1046	1.1053	2.1902	2.1726	2.1875
C3	2.5404	1.5318		2.9209	3.5058	2.8045	2.1758	2.1852	1.1009	1.1008	1.1033
F4	1.3907	2.3885	2.9209		2.0314	2.0291	2.6569	3.3220	3.9088	2.5870	3.3424
H5	1.1067	2.1833	3.5058	2.0314		1.7949	2.4848	2.4775	4.3513	3.7906	3.8444
H6	1.1083	2.1784	2.8045	2.0291	1.7949		3.0782	2.5069	3.8271	3.1206	2.6471
H7	2.1457	1.1046	2.1758	2.6569	2.4848	3.0782		1.7714	2.5094	2.5446	3.0992
H8	2.1401	1.1053	2.1852	3.3220	2.4775	2.5069	1.7714		2.5597	3.0952	2.5329
H9	3.5003	2.1902	1.1009	3.9088	4.3513	3.8271	2.5094	2.5597		1.7841	1.7817
H10	2.7699	2.1726	1.1008	2.5870	3.7906	3.1206	2.5446	3.0952	1.7841		1.7799
H11	2.8334	2.1875	1.1033	3.3424	3.8444	2.6471	3.0992	2.5329	1.7817	1.7799

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	112.537	C1	C2	H7	108.457
C1	C2	H8	107.984	C2	C1	F4	110.043
C2	C1	H5	111.275	C2	C1	H6	110.792
C2	C3	H9	111.544	C2	C3	H10	110.152
C2	C3	H11	111.183	C3	C2	H7	110.188
C3	C2	H8	110.887	F4	C1	H5	108.321
F4	C1	H6	108.043	H5	C1	H6	108.266
H7	C2	H8	106.567	H9	C3	H10	108.253
H9	C3	H11	107.863	H10	C3	H11	107.708

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.080
2	C	-0.222
3	C	-0.401
4	F	-0.134
5	H	0.106
6	H	0.104
7	H	0.121
8	H	0.111
9	H	0.126
10	H	0.143
11	H	0.125

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

	x	y	z	Total
	-0.788	1.183	0.351	1.464
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.337	1.391	0.513
y	1.391	-25.155	0.001
z	0.513	0.001	-24.564

Traceless
	x	y	z
x	-1.478	1.391	0.513
y	1.391	0.295	0.001
z	0.513	0.001	1.183

Polar
3z²-r²	2.365
x²-y²	-1.182
xy	1.391
xz	0.513
yz	0.001

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

	x	y	z
x	5.789	0.266	0.055
y	0.266	5.304	-0.035
z	0.055	-0.035	5.115

<r²> (average value of r²) Å²

<r²>	91.485
(<r²>)^1/2	9.565

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

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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