CCCBDB calculation results Page

using model chemistry: B97D3/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 B97D3/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at B97D3/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B97D3/Def2TZVPP

	hartrees
Energy at 0K	-218.345823
Energy at 298.15K
HF Energy	-218.345823
Nuclear repulsion energy	129.559701

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 B97D3/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3022	27.40
2	A	3048	3006	50.59
3	A	3021	2980	53.49
4	A	3007	2965	18.56
5	A	2982	2941	25.48
6	A	2972	2932	32.07
7	A	2965	2924	30.65
8	A	1480	1459	1.99
9	A	1479	1459	7.18
10	A	1467	1447	4.79
11	A	1445	1425	2.42
12	A	1394	1375	8.26
13	A	1376	1357	5.10
14	A	1351	1333	0.80
15	A	1276	1259	1.05
16	A	1246	1229	0.85
17	A	1149	1133	1.28
18	A	1096	1081	5.89
19	A	1045	1031	39.44
20	A	947	934	64.84
21	A	904	892	6.26
22	A	851	839	4.33
23	A	751	741	0.80
24	A	468	462	3.85
25	A	311	306	1.16
26	A	206	204	1.46
27	A	135	133	1.97

Unscaled Zero Point Vibrational Energy (zpe) 20718.1 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 20434.3 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 B97D3/Def2TZVPP

A	B	C
0.48736	0.16535	0.14065

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

Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	0.513	0.304
C2	-0.599	0.645	-0.291
C3	-1.549	-0.483	0.118
F4	1.428	-0.649	-0.172
H5	1.428	1.363	0.032
H6	0.751	0.430	1.399
H7	-0.510	0.694	-1.383
H8	-0.998	1.615	0.035
H9	-2.539	-0.344	-0.327
H10	-1.165	-1.454	-0.206
H11	-1.672	-0.516	1.207

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5177	2.5498	1.4073	1.0971	1.0984	2.1390	2.1189	3.4961	2.8203	2.8177
C2	1.5177		1.5302	2.4068	2.1744	2.1733	1.0970	1.0990	2.1780	2.1754	2.1779
C3	2.5498	1.5302		2.9955	3.5039	2.7860	2.1724	2.1703	1.0946	1.0938	1.0963
F4	1.4073	2.4068	2.9955		2.0220	2.0219	2.6510	3.3246	3.9817	2.7152	3.3953
H5	1.0971	2.1744	3.5039	2.0220		1.7887	2.4912	2.4394	4.3337	3.8363	3.8109
H6	1.0984	2.1733	2.7860	2.0219	1.7887		3.0662	2.5148	3.7950	3.1295	2.6078
H7	2.1390	1.0970	2.1724	2.6510	2.4912	3.0662		1.7601	2.5119	2.5361	3.0863
H8	2.1189	1.0990	2.1703	3.3246	2.4394	2.5148	1.7601		2.5183	3.0830	2.5234
H9	3.4961	2.1780	1.0946	3.9817	4.3337	3.7950	2.5119	2.5183		1.7710	1.7708
H10	2.8203	2.1754	1.0938	2.7152	3.8363	3.1295	2.5361	3.0830	1.7710		1.7703
H11	2.8177	2.1779	1.0963	3.3953	3.8109	2.6078	3.0863	2.5234	1.7708	1.7703

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	113.561	C1	C2	H7	108.715
C1	C2	H8	107.057	C2	C1	F4	110.687
C2	C1	H5	111.507	C2	C1	H6	111.346
C2	C3	H9	111.069	C2	C3	H10	110.913
C2	C3	H11	110.956	C3	C2	H7	110.481
C3	C2	H8	110.188	F4	C1	H5	107.032
F4	C1	H6	106.946	H5	C1	H6	109.124
H7	C2	H8	106.547	H9	C3	H10	108.049
H9	C3	H11	107.855	H10	C3	H11	107.862

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.124
2	C	-0.032
3	C	-0.170
4	F	-0.245
5	H	0.051
6	H	0.039
7	H	0.038
8	H	0.026
9	H	0.055
10	H	0.070
11	H	0.045

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

	x	y	z	Total
	-1.043	1.404	0.441	1.804
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.278	1.647	0.670
y	1.647	-25.617	-0.004
z	0.670	-0.004	-24.985

Traceless
	x	y	z
x	-1.977	1.647	0.670
y	1.647	0.514	-0.004
z	0.670	-0.004	1.463

Polar
3z²-r²	2.925
x²-y²	-1.660
xy	1.647
xz	0.670
yz	-0.004

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

	x	y	z
x	6.430	0.272	0.066
y	0.272	5.932	-0.035
z	0.066	-0.035	5.654

<r²> (average value of r²) Å²

<r²>	93.102
(<r²>)^1/2	9.649

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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