CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/daug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/daug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/daug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBE1PBE/daug-cc-pVTZ

	hartrees
Energy at 0K	-218.213643
Energy at 298.15K
HF Energy	-218.213643
Nuclear repulsion energy	130.655064

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 PBE1PBE/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3132	19.42
2	A	3119	3119	38.46
3	A	3096	3096	37.93
4	A	3081	3081	15.10
5	A	3047	3047	21.31
6	A	3044	3044	24.39
7	A	3039	3039	24.44
8	A	1504	1504	2.84
9	A	1499	1499	9.48
10	A	1487	1487	6.90
11	A	1466	1466	3.39
12	A	1418	1418	9.49
13	A	1405	1405	4.57
14	A	1375	1375	0.13
15	A	1301	1301	1.79
16	A	1274	1274	1.50
17	A	1175	1175	1.21
18	A	1128	1128	13.40
19	A	1101	1101	55.14
20	A	987	987	49.06
21	A	919	919	2.85
22	A	887	887	3.97
23	A	766	766	0.78
24	A	478	478	3.95
25	A	314	314	1.19
26	A	211	211	1.40
27	A	141	141	2.17

Unscaled Zero Point Vibrational Energy (zpe) 21196.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21196.8 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 PBE1PBE/daug-cc-pVTZ

A	B	C
0.49167	0.16953	0.14372

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

Geometric Data calculated at PBE1PBE/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.790	0.506	0.300
C2	-0.592	0.647	-0.286
C3	-1.530	-0.479	0.117
F4	1.402	-0.648	-0.172
H5	1.429	1.349	0.024
H6	0.754	0.430	1.392
H7	-0.506	0.701	-1.375
H8	-0.989	1.612	0.045
H9	-2.517	-0.347	-0.329
H10	-1.141	-1.445	-0.206
H11	-1.657	-0.515	1.202

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5073	2.5273	1.3892	1.0933	1.0947	2.1264	2.1101	3.4729	2.7913	2.8005
C2	1.5073		1.5197	2.3802	2.1621	2.1613	1.0939	1.0951	2.1672	2.1639	2.1673
C3	2.5273	1.5197		2.9519	3.4798	2.7688	2.1606	2.1604	1.0911	1.0908	1.0930
F4	1.3892	2.3802	2.9519		2.0066	2.0063	2.6282	3.2975	3.9343	2.6656	3.3563
H5	1.0933	2.1621	3.4798	2.0066		1.7808	2.4742	2.4331	4.3102	3.8034	3.7929
H6	1.0947	2.1613	2.7688	2.0063	1.7808		3.0517	2.4997	3.7768	3.1074	2.5959
H7	2.1264	1.0939	2.1606	2.6282	2.4742	3.0517		1.7550	2.4977	2.5251	3.0733
H8	2.1101	1.0951	2.1604	3.2975	2.4331	2.4997	1.7550		2.5123	3.0707	2.5111
H9	3.4729	2.1672	1.0911	3.9343	4.3102	3.7768	2.4977	2.5123		1.7648	1.7647
H10	2.7913	2.1639	1.0908	2.6656	3.8034	3.1074	2.5251	3.0707	1.7648		1.7648
H11	2.8005	2.1673	1.0930	3.3563	3.7929	2.5959	3.0733	2.5111	1.7647	1.7648

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	113.215	C1	C2	H7	108.627
C1	C2	H8	107.299	C2	C1	F4	110.457
C2	C1	H5	111.496	C2	C1	H6	111.337
C2	C3	H9	111.154	C2	C3	H10	110.910
C2	C3	H11	111.046	C3	C2	H7	110.462
C3	C2	H8	110.375	F4	C1	H5	107.262
F4	C1	H6	107.153	H5	C1	H6	108.954
H7	C2	H8	106.597	H9	C3	H10	107.964
H9	C3	H11	107.794	H10	C3	H11	107.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.032
2	C	-0.422
3	C	-1.024
4	F	-0.852
5	H	0.416
6	H	0.388
7	H	0.333
8	H	0.366
9	H	0.256
10	H	0.193
11	H	0.379

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

	x	y	z	Total
	-1.054	1.458	0.464	1.858
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.172	1.737	0.706
y	1.737	-25.615	-0.041
z	0.706	-0.041	-24.900

Traceless
	x	y	z
x	-1.915	1.737	0.706
y	1.737	0.421	-0.041
z	0.706	-0.041	1.494

Polar
3z²-r²	2.987
x²-y²	-1.557
xy	1.737
xz	0.706
yz	-0.041

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

	x	y	z
x	6.499	0.255	0.060
y	0.255	6.032	-0.037
z	0.060	-0.037	5.734

<r²> (average value of r²) Å²

<r²>	91.570
(<r²>)^1/2	9.569

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

using model chemistry: PBE1PBE/daug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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