CCCBDB calculation results Page

using model chemistry: B3LYP/daug-cc-pVTZ

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 B3LYP/daug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/daug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/daug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/daug-cc-pVTZ

	hartrees
Energy at 0K	-218.468033
Energy at 298.15K
HF Energy	-218.468033
Nuclear repulsion energy	129.987363

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 B3LYP/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3103	23.84
2	A	3088	3088	48.99
3	A	3076	3076	36.91
4	A	3052	3052	19.75
5	A	3029	3029	14.15
6	A	3028	3028	40.88
7	A	3018	3018	14.66
8	A	1511	1511	2.34
9	A	1508	1508	8.00
10	A	1496	1496	5.84
11	A	1476	1476	2.59
12	A	1422	1422	7.46
13	A	1406	1406	5.27
14	A	1383	1383	0.65
15	A	1303	1303	1.28
16	A	1272	1272	1.28
17	A	1174	1174	1.34
18	A	1120	1120	7.70
19	A	1070	1070	44.61
20	A	969	969	63.35
21	A	922	922	5.73
22	A	867	867	4.13
23	A	767	767	0.88
24	A	476	476	4.36
25	A	313	313	1.28
26	A	208	208	1.43
27	A	137	137	2.32

Unscaled Zero Point Vibrational Energy (zpe) 21098.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21098.0 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 B3LYP/daug-cc-pVTZ

A	B	C
0.48906	0.16678	0.14160

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

Geometric Data calculated at B3LYP/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.792	0.513	0.302
C2	-0.595	0.645	-0.288
C3	-1.545	-0.480	0.118
F4	1.418	-0.650	-0.171
H5	1.430	1.352	0.023
H6	0.761	0.433	1.392
H7	-0.508	0.694	-1.376
H8	-0.993	1.611	0.036
H9	-2.529	-0.341	-0.329
H10	-1.163	-1.449	-0.204
H11	-1.672	-0.514	1.202

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5136	2.5454	1.4028	1.0912	1.0925	2.1307	2.1134	3.4867	2.8153	2.8173
C2	1.5136		1.5276	2.3968	2.1677	2.1691	1.0925	1.0943	2.1713	2.1713	2.1741
C3	2.5454	1.5276		2.9812	3.4953	2.7874	2.1652	2.1646	1.0902	1.0895	1.0919
F4	1.4028	2.3968	2.9812		2.0123	2.0120	2.6396	3.3125	3.9620	2.7018	3.3842
H5	1.0912	2.1677	3.4953	2.0123		1.7794	2.4791	2.4375	4.3206	3.8241	3.8080
H6	1.0925	2.1691	2.7874	2.0120	1.7794		3.0557	2.5103	3.7922	3.1287	2.6179
H7	2.1307	1.0925	2.1652	2.6396	2.4791	3.0557		1.7529	2.5011	2.5290	3.0766
H8	2.1134	1.0943	2.1646	3.3125	2.4375	2.5103	1.7529		2.5107	3.0742	2.5177
H9	3.4867	2.1713	1.0902	3.9620	4.3206	3.7922	2.5011	2.5107		1.7629	1.7627
H10	2.8153	2.1713	1.0895	2.7018	3.8241	3.1287	2.5290	3.0742	1.7629		1.7633
H11	2.8173	2.1741	1.0919	3.3842	3.8080	2.6179	3.0766	2.5177	1.7627	1.7633

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	113.644	C1	C2	H7	108.607
C1	C2	H8	107.175	C2	C1	F4	110.474
C2	C1	H5	111.621	C2	C1	H6	111.656
C2	C3	H9	110.979	C2	C3	H10	111.022
C2	C3	H11	111.097	C3	C2	H7	110.355
C3	C2	H8	110.203	F4	C1	H5	106.910
F4	C1	H6	106.810	H5	C1	H6	109.145
H7	C2	H8	106.567	H9	C3	H10	107.958
H9	C3	H11	107.768	H10	C3	H11	107.871

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.018
2	C	-0.290
3	C	-1.064
4	F	-0.902
5	H	0.365
6	H	0.369
7	H	0.328
8	H	0.372
9	H	0.248
10	H	0.181
11	H	0.377

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

	x	y	z	Total
	-1.108	1.518	0.484	1.941
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.547	1.836	0.747
y	1.836	-25.883	-0.041
z	0.747	-0.041	-25.146

Traceless
	x	y	z
x	-2.032	1.836	0.747
y	1.836	0.464	-0.041
z	0.747	-0.041	1.568

Polar
3z²-r²	3.137
x²-y²	-1.664
xy	1.836
xz	0.747
yz	-0.041

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

	x	y	z
x	6.581	0.242	0.056
y	0.242	6.102	-0.033
z	0.056	-0.033	5.786

<r²> (average value of r²) Å²

<r²>	92.729
(<r²>)^1/2	9.630

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

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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