CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/Def2TZVPP

	hartrees
Energy at 0K	-218.473652
Energy at 298.15K
HF Energy	-218.473652
Nuclear repulsion energy	130.067122

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 B3LYPultrafine/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	3108	24.17
2	A	3093	3093	49.08
3	A	3079	3079	41.35
4	A	3056	3056	19.17
5	A	3032	3032	18.14
6	A	3030	3030	38.58
7	A	3021	3021	14.96
8	A	1513	1513	1.88
9	A	1509	1509	8.21
10	A	1497	1497	6.05
11	A	1477	1477	2.42
12	A	1426	1426	8.32
13	A	1410	1410	5.20
14	A	1385	1385	0.43
15	A	1304	1304	1.22
16	A	1274	1274	1.11
17	A	1176	1176	1.45
18	A	1122	1122	8.41
19	A	1074	1074	43.98
20	A	973	973	58.95
21	A	924	924	5.12
22	A	869	869	4.13
23	A	769	769	0.77
24	A	478	478	4.26
25	A	314	314	1.19
26	A	211	211	1.45
27	A	139	139	2.33

Unscaled Zero Point Vibrational Energy (zpe) 21133.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21133.4 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 B3LYPultrafine/Def2TZVPP

A	B	C
0.48871	0.16729	0.14191

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

Geometric Data calculated at B3LYPultrafine/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	0.512	0.302
C2	-0.594	0.647	-0.287
C3	-1.542	-0.480	0.118
F4	1.414	-0.651	-0.171
H5	1.432	1.352	0.021
H6	0.762	0.436	1.392
H7	-0.507	0.696	-1.376
H8	-0.993	1.613	0.037
H9	-2.526	-0.345	-0.332
H10	-1.157	-1.448	-0.201
H11	-1.673	-0.513	1.202

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5135	2.5442	1.4007	1.0916	1.0929	2.1306	2.1151	3.4863	2.8102	2.8186
C2	1.5135		1.5273	2.3939	2.1675	2.1686	1.0928	1.0945	2.1719	2.1705	2.1742
C3	2.5442	1.5273		2.9752	3.4944	2.7873	2.1649	2.1648	1.0904	1.0897	1.0921
F4	1.4007	2.3939	2.9752		2.0122	2.0121	2.6378	3.3111	3.9553	2.6915	3.3815
H5	1.0916	2.1675	3.4944	2.0122		1.7793	2.4782	2.4395	4.3208	3.8196	3.8096
H6	1.0929	2.1686	2.7873	2.0121	1.7793		3.0556	2.5099	3.7934	3.1251	2.6202
H7	2.1306	1.0928	2.1649	2.6378	2.4782	3.0556		1.7529	2.4999	2.5297	3.0767
H8	2.1151	1.0945	2.1648	3.3111	2.4395	2.5099	1.7529		2.5132	3.0741	2.5170
H9	3.4863	2.1719	1.0904	3.9553	4.3208	3.7934	2.4999	2.5132		1.7633	1.7630
H10	2.8102	2.1705	1.0897	2.6915	3.8196	3.1251	2.5297	3.0741	1.7633		1.7635
H11	2.8186	2.1742	1.0921	3.3815	3.8096	2.6202	3.0767	2.5170	1.7630	1.7635

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	113.579	C1	C2	H7	108.589
C1	C2	H8	107.295	C2	C1	F4	110.402
C2	C1	H5	111.585	C2	C1	H6	111.595
C2	C3	H9	111.034	C2	C3	H10	110.965
C2	C3	H11	111.115	C3	C2	H7	110.337
C3	C2	H8	110.223	F4	C1	H5	107.029
F4	C1	H6	106.944	H5	C1	H6	109.075
H7	C2	H8	106.531	H9	C3	H10	107.966
H9	C3	H11	107.759	H10	C3	H11	107.856

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.082
2	C	-0.088
3	C	-0.246
4	F	-0.266
5	H	0.085
6	H	0.069
7	H	0.065
8	H	0.051
9	H	0.083
10	H	0.096
11	H	0.069

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

	x	y	z	Total
	-1.056	1.481	0.468	1.878
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.417	1.763	0.710
y	1.763	-25.783	-0.014
z	0.710	-0.014	-25.098

Traceless
	x	y	z
x	-1.977	1.763	0.710
y	1.763	0.475	-0.014
z	0.710	-0.014	1.502

Polar
3z²-r²	3.004
x²-y²	-1.634
xy	1.763
xz	0.710
yz	-0.014

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

	x	y	z
x	6.234	0.257	0.056
y	0.257	5.785	-0.032
z	0.056	-0.032	5.527

<r²> (average value of r²) Å²

<r²>	92.532
(<r²>)^1/2	9.619

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

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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