CCCBDB calculation results Page

using model chemistry: B1B95/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 B1B95/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at B1B95/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B1B95/Def2TZVPP

	hartrees
Energy at 0K	-218.366039
Energy at 298.15K
HF Energy	-218.366039
Nuclear repulsion energy	131.013228

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 B1B95/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3148	21.37
2	A	3135	3135	41.81
3	A	3113	3113	41.03
4	A	3097	3097	15.40
5	A	3062	3062	22.74
6	A	3060	3060	24.41
7	A	3055	3055	26.52
8	A	1513	1513	2.64
9	A	1508	1508	7.94
10	A	1497	1497	6.81
11	A	1473	1473	2.86
12	A	1426	1426	9.86
13	A	1412	1412	4.89
14	A	1380	1380	0.20
15	A	1304	1304	1.70
16	A	1278	1278	1.36
17	A	1177	1177	1.45
18	A	1132	1132	14.26
19	A	1103	1103	53.35
20	A	990	990	46.26
21	A	920	920	2.89
22	A	889	889	3.97
23	A	769	769	0.72
24	A	476	476	3.97
25	A	309	309	1.09
26	A	222	222	1.49
27	A	141	141	2.11

Unscaled Zero Point Vibrational Energy (zpe) 21293.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21293.5 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 B1B95/Def2TZVPP

A	B	C
0.49116	0.17131	0.14482

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

Geometric Data calculated at B1B95/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.789	0.508	0.299
C2	-0.591	0.649	-0.284
C3	-1.522	-0.479	0.117
F4	1.392	-0.650	-0.172
H5	1.431	1.343	0.021
H6	0.755	0.434	1.387
H7	-0.506	0.705	-1.370
H8	-0.990	1.610	0.047
H9	-2.506	-0.357	-0.330
H10	-1.125	-1.439	-0.203
H11	-1.649	-0.515	1.199

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5051	2.5197	1.3871	1.0896	1.0910	2.1213	2.1083	3.4639	2.7759	2.7931
C2	1.5051		1.5174	2.3734	2.1590	2.1565	1.0902	1.0914	2.1634	2.1576	2.1623
C3	2.5197	1.5174		2.9334	3.4713	2.7620	2.1557	2.1566	1.0876	1.0873	1.0894
F4	1.3871	2.3734	2.9334		2.0026	2.0021	2.6213	3.2907	3.9121	2.6380	3.3386
H5	1.0896	2.1590	3.4713	2.0026		1.7750	2.4678	2.4359	4.3020	3.7846	3.7851
H6	1.0910	2.1565	2.7620	2.0021	1.7750		3.0431	2.4947	3.7686	3.0932	2.5913
H7	2.1213	1.0902	2.1557	2.6213	2.4678	3.0431		1.7496	2.4917	2.5185	3.0648
H8	2.1083	1.0914	2.1566	3.2907	2.4359	2.4947	1.7496		2.5106	3.0622	2.5047
H9	3.4639	2.1634	1.0876	3.9121	4.3020	3.7686	2.4917	2.5106		1.7597	1.7593
H10	2.7759	2.1576	1.0873	2.6380	3.7846	3.0932	2.5185	3.0622	1.7597		1.7591
H11	2.7931	2.1623	1.0894	3.3386	3.7851	2.5913	3.0648	2.5047	1.7593	1.7591

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	112.950	C1	C2	H7	108.587
C1	C2	H8	107.512	C2	C1	F4	110.229
C2	C1	H5	111.630	C2	C1	H6	111.339
C2	C3	H9	111.225	C2	C3	H10	110.778
C2	C3	H11	111.023	C3	C2	H7	110.453
C3	C2	H8	110.453	F4	C1	H5	107.301
F4	C1	H6	107.183	H5	C1	H6	108.976
H7	C2	H8	106.641	H9	C3	H10	108.017
H9	C3	H11	107.821	H10	C3	H11	107.834

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.066
2	C	-0.141
3	C	-0.277
4	F	-0.246
5	H	0.086
6	H	0.074
7	H	0.085
8	H	0.071
9	H	0.093
10	H	0.105
11	H	0.083

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

	x	y	z	Total
	-1.016	1.453	0.458	1.831
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.995	1.704	0.686
y	1.704	-25.469	-0.018
z	0.686	-0.018	-24.793

Traceless
	x	y	z
x	-1.864	1.704	0.686
y	1.704	0.425	-0.018
z	0.686	-0.018	1.439

Polar
3z²-r²	2.878
x²-y²	-1.526
xy	1.704
xz	0.686
yz	-0.018

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

	x	y	z
x	6.138	0.265	0.058
y	0.265	5.704	-0.037
z	0.058	-0.037	5.456

<r²> (average value of r²) Å²

<r²>	90.932
(<r²>)^1/2	9.536

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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