CCCBDB calculation results Page

using model chemistry: B2PLYP/Def2TZVPP

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 B2PLYP/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP/Def2TZVPP

	hartrees
Energy at 0K	-218.294112
Energy at 298.15K
HF Energy	-218.042967
Nuclear repulsion energy	130.434176

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 B2PLYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3141	21.99
2	A	3126	3126	48.61
3	A	3116	3116	35.04
4	A	3091	3091	16.10
5	A	3062	3062	31.79
6	A	3057	3057	24.66
7	A	3051	3051	15.36
8	A	1528	1528	1.79
9	A	1522	1522	7.75
10	A	1510	1510	6.03
11	A	1487	1487	2.52
12	A	1438	1438	9.18
13	A	1421	1421	4.70
14	A	1392	1392	0.31
15	A	1313	1313	1.21
16	A	1286	1286	1.12
17	A	1186	1186	1.52
18	A	1131	1131	8.39
19	A	1090	1090	45.50
20	A	982	982	53.98
21	A	929	929	4.20
22	A	881	881	4.29
23	A	774	774	0.70
24	A	480	480	4.24
25	A	317	317	1.13
26	A	216	216	1.54
27	A	141	141	2.32

Unscaled Zero Point Vibrational Energy (zpe) 21333.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21333.5 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 B2PLYP/Def2TZVPP

A	B	C
0.48741	0.16940	0.14327

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

Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	0.513	0.301
C2	-0.594	0.651	-0.287
C3	-1.531	-0.482	0.118
F4	1.402	-0.652	-0.172
H5	1.432	1.348	0.020
H6	0.757	0.437	1.389
H7	-0.507	0.702	-1.373
H8	-0.995	1.612	0.043
H9	-2.516	-0.353	-0.326
H10	-1.138	-1.444	-0.205
H11	-1.655	-0.517	1.201

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5111	2.5330	1.3979	1.0894	1.0908	2.1274	2.1134	3.4760	2.7937	2.8025
C2	1.5111		1.5250	2.3864	2.1647	2.1632	1.0909	1.0926	2.1690	2.1652	2.1689
C3	2.5330	1.5250		2.9523	3.4840	2.7738	2.1621	2.1626	1.0886	1.0880	1.0904
F4	1.3979	2.3864	2.9523		2.0095	2.0093	2.6312	3.3045	3.9328	2.6605	3.3538
H5	1.0894	2.1647	3.4840	2.0095		1.7769	2.4742	2.4420	4.3132	3.8009	3.7950
H6	1.0908	2.1632	2.7738	2.0093	1.7769		3.0493	2.5027	3.7790	3.1092	2.6006
H7	2.1274	1.0909	2.1621	2.6312	2.4742	3.0493		1.7527	2.4991	2.5229	3.0710
H8	2.1134	1.0926	2.1626	3.3045	2.4420	2.5027	1.7527		2.5120	3.0687	2.5117
H9	3.4760	2.1690	1.0886	3.9328	4.3132	3.7790	2.4991	2.5120		1.7618	1.7612
H10	2.7937	2.1652	1.0880	2.6605	3.8009	3.1092	2.5229	3.0687	1.7618		1.7616
H11	2.8025	2.1689	1.0904	3.3538	3.7950	2.6006	3.0710	2.5117	1.7612	1.7616

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	113.079	C1	C2	H7	108.611
C1	C2	H8	107.426	C2	C1	F4	110.173
C2	C1	H5	111.663	C2	C1	H6	111.464
C2	C3	H9	111.075	C2	C3	H10	110.808
C2	C3	H11	110.959	C3	C2	H7	110.388
C3	C2	H8	110.321	F4	C1	H5	107.127
F4	C1	H6	107.030	H5	C1	H6	109.184
H7	C2	H8	106.774	H9	C3	H10	108.084
H9	C3	H11	107.851	H10	C3	H11	107.932

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.093
2	C	-0.100
3	C	-0.249
4	F	-0.264
5	H	0.080
6	H	0.065
7	H	0.068
8	H	0.054
9	H	0.084
10	H	0.098
11	H	0.070

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

	x	y	z	Total
	-1.031	1.485	0.473	1.868
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.410	1.747	0.701
y	1.747	-25.803	0.001
z	0.701	0.001	-25.104

Traceless
	x	y	z
x	-1.957	1.747	0.701
y	1.747	0.454	0.001
z	0.701	0.001	1.503

Polar
3z²-r²	3.005
x²-y²	-1.607
xy	1.747
xz	0.701
yz	0.001

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

	x	y	z
x	6.124	0.246	0.051
y	0.246	5.710	-0.028
z	0.051	-0.028	5.447

<r²> (average value of r²) Å²

<r²>	91.882
(<r²>)^1/2	9.586

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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