CCCBDB calculation results Page

using model chemistry: TPSSh/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 TPSSh/Def2TZVPP

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

Geometric Data calculated at TPSSh/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at TPSSh/Def2TZVPP

	hartrees
Energy at 0K	-218.473530
Energy at 298.15K
HF Energy	-218.473530
Nuclear repulsion energy	130.039775

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 TPSSh/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	3107	27.32
2	A	3093	3093	53.69
3	A	3076	3076	44.86
4	A	3055	3055	16.93
5	A	3028	3028	17.62
6	A	3026	3026	45.28
7	A	3017	3017	16.95
8	A	1519	1519	1.40
9	A	1517	1517	7.01
10	A	1505	1505	4.62
11	A	1482	1482	2.26
12	A	1425	1425	6.93
13	A	1407	1407	6.11
14	A	1380	1380	0.96
15	A	1301	1301	1.13
16	A	1270	1270	1.00
17	A	1174	1174	1.53
18	A	1120	1120	8.11
19	A	1071	1071	46.72
20	A	969	969	55.68
21	A	914	914	3.98
22	A	868	868	3.96
23	A	760	760	0.68
24	A	466	466	4.03
25	A	303	303	1.06
26	A	208	208	1.44
27	A	137	137	2.22

Unscaled Zero Point Vibrational Energy (zpe) 21099.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21099.6 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 TPSSh/Def2TZVPP

A	B	C
0.48589	0.16802	0.14226

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

Geometric Data calculated at TPSSh/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	0.514	0.302
C2	-0.596	0.650	-0.288
C3	-1.538	-0.483	0.119
F4	1.409	-0.653	-0.172
H5	1.437	1.351	0.018
H6	0.763	0.436	1.393
H7	-0.510	0.701	-1.377
H8	-0.997	1.615	0.043
H9	-2.524	-0.351	-0.330
H10	-1.144	-1.448	-0.203
H11	-1.664	-0.516	1.204

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5150	2.5416	1.4026	1.0929	1.0942	2.1335	2.1172	3.4859	2.8036	2.8134
C2	1.5150		1.5280	2.3937	2.1715	2.1716	1.0940	1.0959	2.1729	2.1700	2.1742
C3	2.5416	1.5280		2.9657	3.4954	2.7851	2.1671	2.1669	1.0918	1.0911	1.0935
F4	1.4026	2.3937	2.9657		2.0132	2.0130	2.6397	3.3133	3.9476	2.6742	3.3702
H5	1.0929	2.1715	3.4954	2.0132		1.7841	2.4812	2.4483	4.3248	3.8136	3.8090
H6	1.0942	2.1716	2.7851	2.0130	1.7841		3.0598	2.5119	3.7933	3.1197	2.6136
H7	2.1335	1.0940	2.1671	2.6397	2.4812	3.0598		1.7572	2.5021	2.5297	3.0788
H8	2.1172	1.0959	2.1669	3.3133	2.4483	2.5119	1.7572		2.5164	3.0758	2.5164
H9	3.4859	2.1729	1.0918	3.9476	4.3248	3.7933	2.5021	2.5164		1.7673	1.7667
H10	2.8036	2.1700	1.0911	2.6742	3.8136	3.1197	2.5297	3.0758	1.7673		1.7669
H11	2.8134	2.1742	1.0935	3.3702	3.8090	2.6136	3.0788	2.5164	1.7667	1.7669

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	113.280	C1	C2	H7	108.650
C1	C2	H8	107.284	C2	C1	F4	110.200
C2	C1	H5	111.729	C2	C1	H6	111.655
C2	C3	H9	110.976	C2	C3	H10	110.787
C2	C3	H11	110.984	C3	C2	H7	110.387
C3	C2	H8	110.256	F4	C1	H5	106.902
F4	C1	H6	106.809	H5	C1	H6	109.317
H7	C2	H8	106.726	H9	C3	H10	108.117
H9	C3	H11	107.890	H10	C3	H11	107.959

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.141
2	C	-0.014
3	C	-0.147
4	F	-0.252
5	H	0.044
6	H	0.032
7	H	0.032
8	H	0.017
9	H	0.047
10	H	0.062
11	H	0.037

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

	x	y	z	Total
	-1.030	1.450	0.458	1.836
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.274	0.264	0.059
y	0.264	5.804	-0.033
z	0.059	-0.033	5.519

<r²> (average value of r²) Å²

<r²>	92.236
(<r²>)^1/2	9.604

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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