CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

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-pVDZ

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

Geometric Data calculated at PBEPBEultrafine/daug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/daug-cc-pVDZ

	hartrees
Energy at 0K	-218.132641
Energy at 298.15K
HF Energy	-218.132641
Nuclear repulsion energy	128.943652

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3063	20.72
2	A	3049	3049	40.91
3	A	3025	3025	41.60
4	A	3009	3009	13.93
5	A	2970	2970	26.44
6	A	2966	2966	26.82
7	A	2960	2960	27.89
8	A	1431	1431	3.87
9	A	1430	1430	8.22
10	A	1417	1417	4.94
11	A	1395	1395	3.42
12	A	1345	1345	7.29
13	A	1338	1338	5.00
14	A	1306	1306	0.54
15	A	1244	1244	1.21
16	A	1210	1210	0.76
17	A	1119	1119	1.18
18	A	1080	1080	2.74
19	A	1043	1043	43.46
20	A	932	932	65.74
21	A	878	878	3.54
22	A	857	857	6.24
23	A	730	730	0.85
24	A	459	459	3.72
25	A	305	305	1.24
26	A	199	199	1.45
27	A	133	133	2.02

Unscaled Zero Point Vibrational Energy (zpe) 20445.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20445.8 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 PBEPBEultrafine/daug-cc-pVDZ

A	B	C
0.48073	0.16477	0.13989

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

Geometric Data calculated at PBEPBEultrafine/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	0.521	0.304
C2	-0.601	0.645	-0.292
C3	-1.550	-0.485	0.119
F4	1.430	-0.655	-0.171
H5	1.438	1.372	0.019
H6	0.759	0.438	1.410
H7	-0.511	0.697	-1.395
H8	-1.004	1.626	0.037
H9	-2.548	-0.349	-0.335
H10	-1.159	-1.466	-0.203
H11	-1.679	-0.515	1.218

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5188	2.5540	1.4197	1.1074	1.1090	2.1470	2.1240	3.5088	2.8293	2.8298
C2	1.5188		1.5319	2.4138	2.1869	2.1878	1.1075	1.1097	2.1870	2.1856	2.1885
C3	2.5540	1.5319		2.9985	3.5196	2.8011	2.1834	2.1813	1.1049	1.1045	1.1067
F4	1.4197	2.4138	2.9985		2.0357	2.0352	2.6621	3.3411	3.9927	2.7130	3.4080
H5	1.1074	2.1869	3.5196	2.0357		1.8082	2.5003	2.4550	4.3565	3.8537	3.8366
H6	1.1090	2.1878	2.8011	2.0352	1.8082		3.0889	2.5299	3.8208	3.1471	2.6247
H7	2.1470	1.1075	2.1834	2.6621	2.5003	3.0889		1.7764	2.5234	2.5527	3.1080
H8	2.1240	1.1097	2.1813	3.3411	2.4550	2.5299	1.7764		2.5344	3.1047	2.5364
H9	3.5088	2.1870	1.1049	3.9927	4.3565	3.8208	2.5234	2.5344		1.7871	1.7872
H10	2.8293	2.1856	1.1045	2.7130	3.8537	3.1471	2.5527	3.1047	1.7871		1.7875
H11	2.8298	2.1885	1.1067	3.4080	3.8366	2.6247	3.1080	2.5364	1.7872	1.7875

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	113.687	C1	C2	H7	108.659
C1	C2	H8	106.782	C2	C1	F4	110.420
C2	C1	H5	111.806	C2	C1	H6	111.784
C2	C3	H9	111.038	C2	C3	H10	110.958
C2	C3	H11	111.048	C3	C2	H7	110.599
C3	C2	H8	110.306	F4	C1	H5	106.680
F4	C1	H6	106.547	H5	C1	H6	109.345
H7	C2	H8	106.491	H9	C3	H10	107.969
H9	C3	H11	107.815	H10	C3	H11	107.870

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.823
2	C	0.277
3	C	1.052
4	F	-0.423
5	H	-0.466
6	H	-0.400
7	H	-0.547
8	H	-0.618
9	H	-0.331
10	H	-0.173
11	H	-0.193

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

	x	y	z	Total
	-1.110	1.469	0.449	1.895
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.676	1.751	0.709
y	1.751	-25.993	-0.029
z	0.709	-0.029	-25.344

Traceless
	x	y	z
x	-2.008	1.751	0.709
y	1.751	0.517	-0.029
z	0.709	-0.029	1.490

Polar
3z²-r²	2.981
x²-y²	-1.684
xy	1.751
xz	0.709
yz	-0.029

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

	x	y	z
x	6.993	0.254	0.067
y	0.254	6.461	-0.032
z	0.067	-0.032	6.121

<r²> (average value of r²) Å²

<r²>	93.856
(<r²>)^1/2	9.688

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

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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