CCCBDB calculation results Page

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1 gauche	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

C1 gauche

¹A

Conformer 1 (CS trans)

Jump to S1C2

Vibrational Frequencies calculated at PBE1PBE/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBE1PBE/Def2TZVPP

	hartrees
Energy at 0K	-218.219740
Energy at 298.15K
HF Energy	-218.219740
Nuclear repulsion energy	130.715596

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 PBE1PBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3137	19.65
2	A	3123	3123	38.93
3	A	3099	3099	40.72
4	A	3084	3084	15.63
5	A	3050	3050	21.78
6	A	3047	3047	21.14
7	A	3041	3041	28.09
8	A	1507	1507	2.49
9	A	1501	1501	9.61
10	A	1489	1489	7.11
11	A	1467	1467	3.26
12	A	1423	1423	9.97
13	A	1407	1407	4.80
14	A	1377	1377	0.11
15	A	1303	1303	1.73
16	A	1276	1276	1.38
17	A	1177	1177	1.30
18	A	1130	1130	15.08
19	A	1104	1104	52.12
20	A	990	990	46.38
21	A	921	921	2.94
22	A	888	888	4.03
23	A	768	768	0.73
24	A	479	479	3.85
25	A	315	315	1.13
26	A	214	214	1.42
27	A	143	143	2.16

Unscaled Zero Point Vibrational Energy (zpe) 21229.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21229.8 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 PBE1PBE/Def2TZVPP

A	B	C
0.49156	0.16986	0.14394

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

Geometric Data calculated at PBE1PBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.790	0.506	0.300
C2	-0.591	0.647	-0.285
C3	-1.529	-0.478	0.117
F4	1.400	-0.648	-0.172
H5	1.430	1.348	0.024
H6	0.754	0.431	1.392
H7	-0.505	0.702	-1.374
H8	-0.990	1.612	0.045
H9	-2.515	-0.350	-0.332
H10	-1.137	-1.444	-0.203
H11	-1.658	-0.513	1.202

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5072	2.5263	1.3877	1.0934	1.0949	2.1262	2.1115	3.4726	2.7874	2.8013
C2	1.5072		1.5194	2.3782	2.1619	2.1607	1.0939	1.0952	2.1676	2.1631	2.1672
C3	2.5263	1.5194		2.9481	3.4791	2.7682	2.1602	2.1604	1.0911	1.0908	1.0930
F4	1.3877	2.3782	2.9481		2.0064	2.0063	2.6265	3.2966	3.9297	2.6586	3.3550
H5	1.0934	2.1619	3.4791	2.0064		1.7804	2.4737	2.4345	4.3103	3.7999	3.7935
H6	1.0949	2.1607	2.7682	2.0063	1.7804		3.0512	2.4999	3.7772	3.1037	2.5970
H7	2.1262	1.0939	2.1602	2.6265	2.4737	3.0512		1.7547	2.4969	2.5252	3.0731
H8	2.1115	1.0952	2.1604	3.2966	2.4345	2.4999	1.7547		2.5140	3.0702	2.5105
H9	3.4726	2.1676	1.0911	3.9297	4.3103	3.7772	2.4969	2.5140		1.7649	1.7646
H10	2.7874	2.1631	1.0908	2.6586	3.7999	3.1037	2.5252	3.0702	1.7649		1.7646
H11	2.8013	2.1672	1.0930	3.3550	3.7935	2.5970	3.0731	2.5105	1.7646	1.7646

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	113.169	C1	C2	H7	108.610
C1	C2	H8	107.406	C2	C1	F4	110.408
C2	C1	H5	111.477	C2	C1	H6	111.286
C2	C3	H9	111.207	C2	C3	H10	110.859
C2	C3	H11	111.056	C3	C2	H7	110.447
C3	C2	H8	110.383	F4	C1	H5	107.342
F4	C1	H6	107.249	H5	C1	H6	108.906
H7	C2	H8	106.563	H9	C3	H10	107.975
H9	C3	H11	107.786	H10	C3	H11	107.811

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.083
2	C	-0.107
3	C	-0.250
4	F	-0.240
5	H	0.074
6	H	0.060
7	H	0.070
8	H	0.058
9	H	0.084
10	H	0.097
11	H	0.072

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

	x	y	z	Total
	-1.012	1.426	0.451	1.806
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.062	1.671	0.673
y	1.671	-25.514	-0.015
z	0.673	-0.015	-24.847

Traceless
	x	y	z
x	-1.882	1.671	0.673
y	1.671	0.440	-0.015
z	0.673	-0.015	1.441

Polar
3z²-r²	2.883
x²-y²	-1.548
xy	1.671
xz	0.673
yz	-0.015

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

	x	y	z
x	6.170	0.266	0.059
y	0.266	5.730	-0.036
z	0.059	-0.036	5.485

<r²> (average value of r²) Å²

<r²>	91.419
(<r²>)^1/2	9.561

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

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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