CCCBDB calculation results Page

using model chemistry: BLYP/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 BLYP/Def2TZVPP

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

Geometric Data calculated at BLYP/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at BLYP/Def2TZVPP

	hartrees
Energy at 0K	-218.384095
Energy at 298.15K
HF Energy	-218.384095
Nuclear repulsion energy	128.844583

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 BLYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3033	3033	25.07
2	A	3018	3018	48.49
3	A	3000	3000	47.14
4	A	2978	2978	19.30
5	A	2962	2962	22.83
6	A	2953	2953	37.82
7	A	2944	2944	15.44
8	A	1474	1474	5.68
9	A	1472	1472	3.58
10	A	1461	1461	4.51
11	A	1440	1440	2.34
12	A	1385	1385	6.04
13	A	1366	1366	6.03
14	A	1345	1345	1.04
15	A	1267	1267	0.82
16	A	1233	1233	0.69
17	A	1139	1139	1.30
18	A	1085	1085	4.55
19	A	1025	1025	27.76
20	A	927	927	62.86
21	A	897	897	15.29
22	A	838	838	4.38
23	A	746	746	1.23
24	A	462	462	4.11
25	A	306	306	1.18
26	A	204	204	1.40
27	A	136	136	2.21

Unscaled Zero Point Vibrational Energy (zpe) 20547.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20547.4 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 BLYP/Def2TZVPP

A	B	C
0.48112	0.16359	0.13895

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

Geometric Data calculated at BLYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.795	0.522	0.305
C2	-0.601	0.647	-0.292
C3	-1.559	-0.485	0.120
F4	1.435	-0.656	-0.171
H5	1.435	1.367	0.021
H6	0.764	0.443	1.402
H7	-0.511	0.691	-1.387
H8	-1.004	1.621	0.027
H9	-2.547	-0.347	-0.335
H10	-1.174	-1.460	-0.197
H11	-1.692	-0.513	1.210

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5235	2.5665	1.4230	1.0982	1.0995	2.1441	2.1263	3.5120	2.8384	2.8417
C2	1.5235		1.5386	2.4204	2.1826	2.1850	1.0993	1.1015	2.1858	2.1857	2.1893
C3	2.5665	1.5386		3.0130	3.5220	2.8103	2.1800	2.1790	1.0968	1.0960	1.0985
F4	1.4230	2.4204	3.0130		2.0325	2.0324	2.6611	3.3428	3.9979	2.7301	3.4219
H5	1.0982	2.1826	3.5220	2.0325		1.7924	2.4951	2.4528	4.3505	3.8536	3.8384
H6	1.0995	2.1850	2.8103	2.0324	1.7924		3.0762	2.5304	3.8215	3.1516	2.6428
H7	2.1441	1.0993	2.1800	2.6611	2.4951	3.0762		1.7628	2.5166	2.5467	3.0969
H8	2.1263	1.1015	2.1790	3.3428	2.4528	2.5304	1.7628		2.5266	3.0939	2.5346
H9	3.5120	2.1858	1.0968	3.9979	4.3505	3.8215	2.5166	2.5266		1.7737	1.7732
H10	2.8384	2.1857	1.0960	2.7301	3.8536	3.1516	2.5467	3.0939	1.7737		1.7740
H11	2.8417	2.1893	1.0985	3.4219	3.8384	2.6428	3.0969	2.5346	1.7732	1.7740

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	113.886	C1	C2	H7	108.590
C1	C2	H8	107.099	C2	C1	F4	110.417
C2	C1	H5	111.691	C2	C1	H6	111.805
C2	C3	H9	110.960	C2	C3	H10	110.999
C2	C3	H11	111.135	C3	C2	H7	110.354
C3	C2	H8	110.146	F4	C1	H5	106.735
F4	C1	H6	106.659	H5	C1	H6	109.286
H7	C2	H8	106.450	H9	C3	H10	107.971
H9	C3	H11	107.752	H10	C3	H11	107.878

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.063
2	C	-0.073
3	C	-0.238
4	F	-0.258
5	H	0.086
6	H	0.071
7	H	0.061
8	H	0.047
9	H	0.079
10	H	0.094
11	H	0.067

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

	x	y	z	Total
	-1.075	1.463	0.452	1.871
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.726	1.741	0.699
y	1.741	-26.028	-0.004
z	0.699	-0.004	-25.388

Traceless
	x	y	z
x	-2.018	1.741	0.699
y	1.741	0.529	-0.004
z	0.699	-0.004	1.489

Polar
3z²-r²	2.978
x²-y²	-1.698
xy	1.741
xz	0.699
yz	-0.004

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

	x	y	z
x	6.540	0.266	0.064
y	0.266	6.029	-0.032
z	0.064	-0.032	5.735

<r²> (average value of r²) Å²

<r²>	94.235
(<r²>)^1/2	9.707

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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