CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-218.387314
Energy at 298.15K
HF Energy	-218.387314
Nuclear repulsion energy	130.442287

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3014	23.19
2	A	3105	2996	41.30
3	A	3069	2962	36.92
4	A	3055	2948	43.11
5	A	3038	2931	20.94
6	A	3028	2922	12.34
7	A	3010	2905	40.74
8	A	1516	1463	0.94
9	A	1509	1457	5.68
10	A	1495	1443	5.04
11	A	1476	1424	1.33
12	A	1435	1385	13.59
13	A	1405	1356	3.47
14	A	1380	1332	1.20
15	A	1301	1256	1.00
16	A	1277	1232	1.25
17	A	1183	1141	1.47
18	A	1127	1088	20.15
19	A	1089	1051	40.09
20	A	987	953	33.23
21	A	920	888	2.68
22	A	874	843	3.12
23	A	770	743	0.46
24	A	479	462	2.87
25	A	312	301	1.04
26	A	219	211	1.58
27	A	145	140	1.93

Unscaled Zero Point Vibrational Energy (zpe) 21163.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 20422.3 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 B3LYPultrafine/6-31G(2df,p)

A	B	C
0.48013	0.17182	0.14399

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

Geometric Data calculated at B3LYPultrafine/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.808	0.510	0.291
C2	-0.593	0.667	-0.276
C3	-1.523	-0.484	0.118
F4	1.377	-0.665	-0.171
H5	1.456	1.343	-0.009
H6	0.787	0.465	1.389
H7	-0.521	0.735	-1.368
H8	-0.995	1.626	0.073
H9	-2.510	-0.372	-0.339
H10	-1.103	-1.440	-0.207
H11	-1.658	-0.529	1.204

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5201	2.5399	1.3847	1.0974	1.0987	2.1378	2.1321	3.4908	2.7749	2.8279
C2	1.5201		1.5308	2.3805	2.1745	2.1717	1.0967	1.0974	2.1810	2.1683	2.1809
C3	2.5399	1.5308		2.9195	3.4968	2.8017	2.1677	2.1759	1.0937	1.0932	1.0958
F4	1.3847	2.3805	2.9195		2.0164	2.0147	2.6448	3.3070	3.9017	2.5979	3.3348
H5	1.0974	2.1745	3.4968	2.0164		1.7812	2.4746	2.4687	4.3335	3.7855	3.8310
H6	1.0987	2.1717	2.8017	2.0147	1.7812		3.0631	2.5005	3.8149	3.1215	2.6458
H7	2.1378	1.0967	2.1677	2.6448	2.4746	3.0631		1.7599	2.4986	2.5334	3.0839
H8	2.1321	1.0974	2.1759	3.3070	2.4687	2.5005	1.7599		2.5412	3.0808	2.5232
H9	3.4908	2.1810	1.0937	3.9017	4.3335	3.8149	2.4986	2.5412		1.7719	1.7696
H10	2.7749	2.1683	1.0932	2.5979	3.7855	3.1215	2.5334	3.0808	1.7719		1.7686
H11	2.8279	2.1809	1.0958	3.3348	3.8310	2.6458	3.0839	2.5232	1.7696	1.7686

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	112.714	C1	C2	H7	108.476
C1	C2	H8	107.996	C2	C1	F4	109.980
C2	C1	H5	111.330	C2	C1	H6	111.026
C2	C3	H9	111.313	C2	C3	H10	110.339
C2	C3	H11	111.174	C3	C2	H7	110.078
C3	C2	H8	110.690	F4	C1	H5	108.099
F4	C1	H6	107.883	H5	C1	H6	108.407
H7	C2	H8	106.668	H9	C3	H10	108.239
H9	C3	H11	107.847	H10	C3	H11	107.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.036
2	C	-0.193
3	C	-0.369
4	F	-0.167
5	H	0.098
6	H	0.097
7	H	0.110
8	H	0.099
9	H	0.114
10	H	0.133
11	H	0.114

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

	x	y	z	Total
	-0.834	1.276	0.392	1.574
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.451	1.528	0.572
y	1.528	-25.206	-0.007
z	0.572	-0.007	-24.541

Traceless
	x	y	z
x	-1.577	1.528	0.572
y	1.528	0.290	-0.007
z	0.572	-0.007	1.287

Polar
3z²-r²	2.575
x²-y²	-1.245
xy	1.528
xz	0.572
yz	-0.007

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

	x	y	z
x	5.579	0.243	0.045
y	0.243	5.142	-0.031
z	0.045	-0.031	4.979

<r²> (average value of r²) Å²

<r²>	91.174
(<r²>)^1/2	9.548

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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