CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/daug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/daug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/daug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/daug-cc-pVDZ

	hartrees
Energy at 0K	-218.404236
Energy at 298.15K
HF Energy	-218.404236
Nuclear repulsion energy	129.420325

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/daug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	3116	25.16
2	A	3102	3102	59.56
3	A	3096	3096	28.42
4	A	3068	3068	16.67
5	A	3040	3040	33.06
6	A	3031	3031	28.33
7	A	3026	3026	16.08
8	A	1485	1485	2.12
9	A	1480	1480	8.87
10	A	1468	1468	5.56
11	A	1449	1449	2.59
12	A	1398	1398	7.12
13	A	1388	1388	4.94
14	A	1358	1358	0.80
15	A	1286	1286	1.27
16	A	1253	1253	1.09
17	A	1159	1159	1.28
18	A	1109	1109	4.39
19	A	1070	1070	44.39
20	A	957	957	66.22
21	A	907	907	4.82
22	A	870	870	5.43
23	A	755	755	0.98
24	A	472	472	4.36
25	A	312	312	1.36
26	A	205	205	1.56
27	A	135	135	2.33

Unscaled Zero Point Vibrational Energy (zpe) 20997.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20997.0 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 B3LYPultrafine/daug-cc-pVDZ

A	B	C
0.48421	0.16573	0.14069

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

Geometric Data calculated at B3LYPultrafine/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.792	0.518	0.304
C2	-0.597	0.646	-0.291
C3	-1.548	-0.482	0.119
F4	1.423	-0.654	-0.171
H5	1.437	1.360	0.018
H6	0.764	0.435	1.400
H7	-0.508	0.694	-1.386
H8	-0.998	1.618	0.037
H9	-2.539	-0.342	-0.333
H10	-1.163	-1.458	-0.203
H11	-1.677	-0.512	1.211

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5170	2.5520	1.4125	1.0986	1.1000	2.1395	2.1188	3.4987	2.8250	2.8255
C2	1.5170		1.5312	2.4047	2.1784	2.1809	1.0998	1.1019	2.1786	2.1797	2.1821
C3	2.5520	1.5312		2.9898	3.5096	2.7977	2.1750	2.1731	1.0979	1.0971	1.0995
F4	1.4125	2.4047	2.9898		2.0224	2.0222	2.6493	3.3266	3.9767	2.7075	3.3971
H5	1.0986	2.1784	3.5096	2.0224		1.7945	2.4897	2.4494	4.3392	3.8401	3.8248
H6	1.1000	2.1809	2.7977	2.0222	1.7945		3.0736	2.5226	3.8097	3.1405	2.6252
H7	2.1395	1.0998	2.1750	2.6493	2.4897	3.0736		1.7661	2.5110	2.5411	3.0926
H8	2.1188	1.1019	2.1731	3.3266	2.4494	2.5226	1.7661		2.5207	3.0898	2.5256
H9	3.4987	2.1786	1.0979	3.9767	4.3392	3.8097	2.5110	2.5207		1.7761	1.7759
H10	2.8250	2.1797	1.0971	2.7075	3.8401	3.1405	2.5411	3.0898	1.7761		1.7768
H11	2.8255	2.1821	1.0995	3.3971	3.8248	2.6252	3.0926	2.5256	1.7759	1.7768

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	113.691	C1	C2	H7	108.641
C1	C2	H8	106.933	C2	C1	F4	110.294
C2	C1	H5	111.789	C2	C1	H6	111.904
C2	C3	H9	110.849	C2	C3	H10	110.983
C2	C3	H11	111.026	C3	C2	H7	110.442
C3	C2	H8	110.169	F4	C1	H5	106.628
F4	C1	H6	106.537	H5	C1	H6	109.423
H7	C2	H8	106.671	H9	C3	H10	108.033
H9	C3	H11	107.842	H10	C3	H11	107.976

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	2.133
2	C	0.573
3	C	1.410
4	F	-0.501
5	H	-0.573
6	H	-0.512
7	H	-0.685
8	H	-0.763
9	H	-0.455
10	H	-0.291
11	H	-0.336

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

	x	y	z	Total
	-1.131	1.549	0.491	1.980
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.706	1.874	0.758
y	1.874	-25.970	-0.030
z	0.758	-0.030	-25.230

Traceless
	x	y	z
x	-2.106	1.874	0.758
y	1.874	0.499	-0.030
z	0.758	-0.030	1.607

Polar
3z²-r²	3.215
x²-y²	-1.736
xy	1.874
xz	0.758
yz	-0.030

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

	x	y	z
x	6.666	0.237	0.055
y	0.237	6.186	-0.029
z	0.055	-0.029	5.866

<r²> (average value of r²) Å²

<r²>	93.350
(<r²>)^1/2	9.662

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

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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