CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/daug-cc-pVTZ

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 PBEPBEultrafine/daug-cc-pVTZ

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

Geometric Data calculated at PBEPBEultrafine/daug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/daug-cc-pVTZ

	hartrees
Energy at 0K	-218.191302
Energy at 298.15K
HF Energy	-218.191302
Nuclear repulsion energy	129.463410

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3047	3047	18.98
2	A	3034	3034	36.54
3	A	3004	3004	41.63
4	A	2990	2990	16.35
5	A	2968	2968	23.47
6	A	2956	2956	19.85
7	A	2949	2949	30.47
8	A	1453	1453	7.65
9	A	1453	1453	4.10
10	A	1441	1441	5.44
11	A	1417	1417	3.45
12	A	1365	1365	7.73
13	A	1350	1350	5.09
14	A	1327	1327	0.42
15	A	1256	1256	1.23
16	A	1226	1226	0.91
17	A	1131	1131	1.11
18	A	1085	1085	4.17
19	A	1045	1045	45.41
20	A	941	941	63.92
21	A	889	889	3.93
22	A	853	853	4.43
23	A	739	739	0.77
24	A	461	461	3.70
25	A	304	304	1.16
26	A	200	200	1.33
27	A	135	135	2.01

Unscaled Zero Point Vibrational Energy (zpe) 20509.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20509.2 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/daug-cc-pVTZ

A	B	C
0.48477	0.16586	0.14080

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

Geometric Data calculated at PBEPBEultrafine/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.790	0.516	0.303
C2	-0.599	0.646	-0.290
C3	-1.546	-0.483	0.118
F4	1.424	-0.652	-0.171
H5	1.432	1.366	0.024
H6	0.755	0.436	1.402
H7	-0.510	0.698	-1.386
H8	-1.000	1.620	0.038
H9	-2.539	-0.350	-0.332
H10	-1.157	-1.458	-0.204
H11	-1.674	-0.517	1.211

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5159	2.5473	1.4103	1.1011	1.1026	2.1394	2.1200	3.4977	2.8183	2.8219
C2	1.5159		1.5288	2.4064	2.1773	2.1769	1.1013	1.1031	2.1809	2.1780	2.1814
C3	2.5473	1.5288		2.9888	3.5062	2.7904	2.1749	2.1742	1.0983	1.0980	1.1002
F4	1.4103	2.4064	2.9888		2.0270	2.0262	2.6532	3.3287	3.9777	2.7041	3.3949
H5	1.1011	2.1773	3.5062	2.0270		1.7951	2.4910	2.4449	4.3400	3.8374	3.8210
H6	1.1026	2.1769	2.7904	2.0262	1.7951		3.0729	2.5184	3.8042	3.1340	2.6163
H7	2.1394	1.1013	2.1749	2.6532	2.4910	3.0729		1.7656	2.5149	2.5419	3.0940
H8	2.1200	1.1031	2.1742	3.3287	2.4449	2.5184	1.7656		2.5269	3.0913	2.5292
H9	3.4977	2.1809	1.0983	3.9777	4.3400	3.8042	2.5149	2.5269		1.7758	1.7760
H10	2.8183	2.1780	1.0980	2.7041	3.8374	3.1340	2.5419	3.0913	1.7758		1.7760
H11	2.8219	2.1814	1.1002	3.3949	3.8210	2.6163	3.0940	2.5292	1.7760	1.7760

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	113.568	C1	C2	H7	108.622
C1	C2	H8	107.038	C2	C1	F4	110.594
C2	C1	H5	111.621	C2	C1	H6	111.498
C2	C3	H9	111.166	C2	C3	H10	110.959
C2	C3	H11	111.093	C3	C2	H7	110.510
C3	C2	H8	110.355	F4	C1	H5	106.986
F4	C1	H6	106.836	H5	C1	H6	109.090
H7	C2	H8	106.443	H9	C3	H10	107.913
H9	C3	H11	107.764	H10	C3	H11	107.793

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.007
2	C	-0.263
3	C	-0.926
4	F	-0.816
5	H	0.352
6	H	0.341
7	H	0.308
8	H	0.323
9	H	0.217
10	H	0.134
11	H	0.336

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

	x	y	z	Total
	-1.085	1.439	0.443	1.856
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.534	1.714	0.698
y	1.714	-25.924	-0.038
z	0.698	-0.038	-25.269

Traceless
	x	y	z
x	-1.938	1.714	0.698
y	1.714	0.478	-0.038
z	0.698	-0.038	1.460

Polar
3z²-r²	2.920
x²-y²	-1.611
xy	1.714
xz	0.698
yz	-0.038

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

	x	y	z
x	6.925	0.263	0.068
y	0.263	6.394	-0.037
z	0.068	-0.037	6.057

<r²> (average value of r²) Å²

<r²>	93.256
(<r²>)^1/2	9.657

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

using model chemistry: PBEPBEultrafine/daug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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