CCCBDB calculation results Page

using model chemistry: CCSD/6-31G**

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 CCSD/6-31G**

Rotational Constants (cm^-1) from geometry optimized at CCSD/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at CCSD/6-31G**

	hartrees
Energy at 0K	-217.774843
Energy at 298.15K
HF Energy	-217.123157
Nuclear repulsion energy	130.626626

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 CCSD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	2995	24.91
2	A	3190	2975	48.50
3	A	3169	2956	51.81
4	A	3154	2942	16.64
5	A	3115	2905	18.17
6	A	3111	2902	39.59
7	A	3106	2897	22.87
8	A	1582	1475	0.26
9	A	1569	1463	5.75
10	A	1556	1451	5.11
11	A	1539	1436	1.13
12	A	1483	1383	14.56
13	A	1471	1372	6.88
14	A	1430	1334	1.57
15	A	1343	1253	0.67
16	A	1309	1221	0.79
17	A	1222	1139	2.27
18	A	1164	1085	15.18
19	A	1132	1056	37.93
20	A	1016	948	34.18
21	A	949	885	2.71
22	A	907	846	3.66
23	A	793	740	0.42
24	A	492	459	3.90
25	A	323	302	1.17
26	A	235	219	2.15
27	A	149	139	2.46

Unscaled Zero Point Vibrational Energy (zpe) 21859.8 cm^-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 20386.4 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 CCSD/6-31G**

A	B	C
0.47623	0.17387	0.14504

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

Geometric Data calculated at CCSD/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.801	0.522	0.291
C2	-0.595	0.667	-0.279
C3	-1.509	-0.489	0.120
F4	1.370	-0.669	-0.169
H5	1.450	1.344	-0.018
H6	0.780	0.479	1.383
H7	-0.520	0.728	-1.367
H8	-1.007	1.619	0.067
H9	-2.501	-0.376	-0.318
H10	-1.089	-1.435	-0.219
H11	-1.622	-0.539	1.205

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5153	2.5278	1.3983	1.0917	1.0929	2.1304	2.1265	3.4755	2.7686	2.7987
C2	1.5153		1.5269	2.3790	2.1700	2.1656	1.0923	1.0938	2.1724	2.1602	2.1703
C3	2.5278	1.5269		2.8993	3.4836	2.7881	2.1617	2.1684	1.0899	1.0888	1.0918
F4	1.3983	2.3790	2.8993		2.0205	2.0193	2.6382	3.3079	3.8849	2.5765	3.2955
H5	1.0917	2.1700	3.4836	2.0205		1.7773	2.4658	2.4732	4.3190	3.7699	3.8048
H6	1.0929	2.1656	2.7881	2.0193	1.7773		3.0523	2.4948	3.7930	3.1186	2.6151
H7	2.1304	1.0923	2.1617	2.6382	2.4658	3.0523		1.7572	2.4987	2.5148	3.0717
H8	2.1265	1.0938	2.1684	3.3079	2.4732	2.4948	1.7572		2.5219	3.0690	2.5160
H9	3.4755	2.1724	1.0899	3.8849	4.3190	3.7930	2.4987	2.5219		1.7677	1.7653
H10	2.7686	2.1602	1.0888	2.5765	3.7699	3.1186	2.5148	3.0690	1.7677		1.7648
H11	2.7987	2.1703	1.0918	3.2955	3.8048	2.6151	3.0717	2.5160	1.7653	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	112.381	C1	C2	H7	108.479
C1	C2	H8	108.096	C2	C1	F4	109.410
C2	C1	H5	111.657	C2	C1	H6	111.231
C2	C3	H9	111.128	C2	C3	H10	110.224
C2	C3	H11	110.853	C3	C2	H7	110.136
C3	C2	H8	110.578	F4	C1	H5	107.839
F4	C1	H6	107.672	H5	C1	H6	108.894
H7	C2	H8	106.990	H9	C3	H10	108.451
H9	C3	H11	108.025	H10	C3	H11	108.058