CCCBDB calculation results Page

using model chemistry: M06-2X/daug-cc-pVDZ

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 M06-2X/daug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at M06-2X/daug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/daug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at M06-2X/daug-cc-pVDZ

	hartrees
Energy at 0K	-218.301209
Energy at 298.15K
HF Energy	-218.301209
Nuclear repulsion energy	130.439381

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 M06-2X/daug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3158	20.77
2	A	3142	3142	50.61
3	A	3134	3134	28.21
4	A	3114	3114	8.78
5	A	3077	3077	37.49
6	A	3070	3070	18.42
7	A	3062	3062	15.79
8	A	1491	1491	3.49
9	A	1482	1482	7.83
10	A	1472	1472	8.48
11	A	1449	1449	3.03
12	A	1408	1408	9.35
13	A	1398	1398	4.52
14	A	1355	1355	0.46
15	A	1289	1289	2.20
16	A	1262	1262	1.70
17	A	1167	1167	1.39
18	A	1126	1126	30.40
19	A	1112	1112	43.50
20	A	988	988	39.11
21	A	911	911	2.42
22	A	894	894	3.65
23	A	760	760	0.77
24	A	479	479	3.99
25	A	318	318	1.24
26	A	221	221	1.68
27	A	135	135	2.18

Unscaled Zero Point Vibrational Energy (zpe) 21235.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21235.1 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 M06-2X/daug-cc-pVDZ

A	B	C
0.48295	0.17110	0.14440

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

Geometric Data calculated at M06-2X/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.792	0.513	0.304
C2	-0.593	0.656	-0.289
C3	-1.521	-0.484	0.120
F4	1.389	-0.654	-0.174
H5	1.444	1.349	0.023
H6	0.753	0.429	1.399
H7	-0.501	0.705	-1.382
H8	-0.998	1.621	0.047
H9	-2.513	-0.362	-0.329
H10	-1.113	-1.447	-0.205
H11	-1.641	-0.514	1.210

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5128	2.5250	1.3957	1.0970	1.0988	2.1329	2.1204	3.4768	2.7800	2.7918
C2	1.5128		1.5256	2.3788	2.1740	2.1708	1.0977	1.0991	2.1740	2.1678	2.1715
C3	2.5250	1.5256		2.9304	3.4871	2.7645	2.1701	2.1697	1.0954	1.0955	1.0975
F4	1.3957	2.3788	2.9304		2.0134	2.0129	2.6232	3.3052	3.9166	2.6254	3.3347
H5	1.0970	2.1740	3.4871	2.0134		1.7933	2.4841	2.4573	4.3257	3.7958	3.7945
H6	1.0988	2.1708	2.7645	2.0129	1.7933		3.0629	2.5131	3.7790	3.0945	2.5804
H7	2.1329	1.0977	2.1701	2.6232	2.4841	3.0629		1.7679	2.5097	2.5282	3.0831
H8	2.1204	1.0991	2.1697	3.3052	2.4573	2.5131	1.7679		2.5238	3.0802	2.5148
H9	3.4768	2.1740	1.0954	3.9166	4.3257	3.7790	2.5097	2.5238		1.7753	1.7753
H10	2.7800	2.1678	1.0955	2.6254	3.7958	3.0945	2.5282	3.0802	1.7753		1.7756
H11	2.7918	2.1715	1.0975	3.3347	3.7945	2.5804	3.0831	2.5148	1.7753	1.7756

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	112.412	C1	C2	H7	108.538
C1	C2	H8	107.492	C2	C1	F4	109.682
C2	C1	H5	111.838	C2	C1	H6	111.467
C2	C3	H9	111.023	C2	C3	H10	110.526
C2	C3	H11	110.698	C3	C2	H7	110.575
C3	C2	H8	110.455	F4	C1	H5	107.139
F4	C1	H6	106.993	H5	C1	H6	109.513
H7	C2	H8	107.175	H9	C3	H10	108.252
H9	C3	H11	108.104	H10	C3	H11	108.134

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.949
2	C	0.507
3	C	1.433
4	F	-0.512
5	H	-0.528
6	H	-0.458
7	H	-0.626
8	H	-0.737
9	H	-0.419
10	H	-0.274
11	H	-0.335

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

	x	y	z	Total
	-1.043	1.503	0.489	1.893
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.271	1.812	0.729
y	1.812	-25.767	-0.026
z	0.729	-0.026	-25.021

Traceless
	x	y	z
x	-1.877	1.812	0.729
y	1.812	0.378	-0.026
z	0.729	-0.026	1.499

Polar
3z²-r²	2.997
x²-y²	-1.504
xy	1.812
xz	0.729
yz	-0.026

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

	x	y	z
x	6.451	0.255	0.052
y	0.255	6.028	-0.033
z	0.052	-0.033	5.738

<r²> (average value of r²) Å²

<r²>	91.456
(<r²>)^1/2	9.563

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

using model chemistry: M06-2X/daug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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