CCCBDB calculation results Page

using model chemistry: B2PLYP/6-31G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	C1 gauche	¹A

State

Conformation

minimum conformation

conformer description

state description

CS trans

¹A^'

yes

C1 gauche

¹A

Conformer 1 (CS trans)

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Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-218.153098
Energy at 298.15K	-218.160970
HF Energy	-217.955329
Nuclear repulsion energy	127.968407

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 B2PLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3170	27.73
2	A'	3094	3094	35.24
3	A'	3082	3082	23.27
4	A'	3071	3071	29.09
5	A'	1563	1563	1.49
6	A'	1547	1547	4.19
7	A'	1532	1532	0.35
8	A'	1468	1468	18.58
9	A'	1451	1451	0.97
10	A'	1359	1359	2.82
11	A'	1160	1160	2.27
12	A'	1095	1095	85.42
13	A'	1059	1059	10.95
14	A'	917	917	8.04
15	A'	454	454	5.80
16	A'	269	269	3.22
17	A"	3161	3161	73.97
18	A"	3139	3139	9.37
19	A"	3116	3116	18.13
20	A"	1540	1540	6.24
21	A"	1341	1341	0.18
22	A"	1293	1293	0.22
23	A"	1220	1220	1.54
24	A"	911	911	1.82
25	A"	780	780	1.42
26	A"	239	239	0.00
27	A"	134	134	2.83

Unscaled Zero Point Vibrational Energy (zpe) 21582.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21582.4 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 B2PLYP/6-31G**

A	B	C
0.91066	0.12463	0.11678

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.788	0.000
C2	0.000	0.723	0.000
C3	-1.457	1.183	0.000
F4	1.464	-1.155	0.000
H5	-0.351	-1.221	0.888
H6	-0.351	-1.221	-0.888
H7	0.522	1.111	-0.878
H8	0.522	1.111	0.878
H9	-1.523	2.271	0.000
H10	-1.989	0.818	-0.882
H11	-1.989	0.818	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5154	2.5243	1.3933	1.0945	1.0945	2.1305	2.1305	3.4724	2.7942	2.7942
C2	1.5154		1.5283	2.3817	2.1653	2.1653	1.0931	1.0931	2.1718	2.1779	2.1779
C3	2.5243	1.5283		3.7422	2.7905	2.7905	2.1669	2.1669	1.0905	1.0926	1.0926
F4	1.3933	2.3817	3.7422		2.0222	2.0222	2.6072	2.6072	4.5460	4.0743	4.0743
H5	1.0945	2.1653	2.7905	2.0222		1.7752	3.0528	2.4903	3.7886	3.1578	2.6151
H6	1.0945	2.1653	2.7905	2.0222	1.7752		2.4903	3.0528	3.7886	2.6151	3.1578
H7	2.1305	1.0931	2.1669	2.6072	3.0528	2.4903		1.7563	2.5098	2.5281	3.0807
H8	2.1305	1.0931	2.1669	2.6072	2.4903	3.0528	1.7563		2.5098	3.0807	2.5281
H9	3.4724	2.1718	1.0905	4.5460	3.7886	3.7886	2.5098	2.5098		1.7626	1.7626
H10	2.7942	2.1779	1.0926	4.0743	3.1578	2.6151	2.5281	3.0807	1.7626		1.7649
H11	2.7942	2.1779	1.0926	4.0743	2.6151	3.1578	3.0807	2.5281	1.7626	1.7649

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	112.069	C1	C2	H7	108.440
C1	C2	H8	108.440	C2	C1	F4	109.866
C2	C1	H5	111.102	C2	C1	H6	111.102
C2	C3	H9	110.948	C2	C3	H10	111.317
C2	C3	H11	111.317	C3	C2	H7	110.408
C3	C2	H8	110.408	F4	C1	H5	108.147
F4	C1	H6	108.147	H5	C1	H6	108.377
H7	C2	H8	106.908	H9	C3	H10	107.676
H9	C3	H11	107.676	H10	C3	H11	107.733

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.159
2	C	-0.229
3	C	-0.339
4	F	-0.341
5	H	0.090
6	H	0.090
7	H	0.116
8	H	0.116
9	H	0.118
10	H	0.110
11	H	0.110

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

	x	y	z	Total
	-1.651	0.737	0.000	1.808
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.888	2.042	0.000
y	2.042	-25.758	0.000
z	0.000	0.000	-24.618

Traceless
	x	y	z
x	-2.701	2.042	0.000
y	2.042	0.495	0.000
z	0.000	0.000	2.205

Polar
3z²-r²	4.410
x²-y²	-2.131
xy	2.042
xz	0.000
yz	0.000

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

	x	y	z
x	5.099	-0.240	0.000
y	-0.240	5.077	0.000
z	0.000	0.000	4.727

<r²> (average value of r²) Å²

<r²>	103.339
(<r²>)^1/2	10.166

Conformer 2 (C1 gauche)

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

using model chemistry: B2PLYP/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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