CCCBDB calculation results Page

using model chemistry: CISD/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 CISD/cc-pVTZ

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

Geometric Data calculated at CISD/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at CISD/cc-pVTZ

	hartrees
Energy at 0K	-217.897690
Energy at 298.15K
HF Energy	-217.198053
Nuclear repulsion energy	131.499655

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 CISD/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3006	25.08
2	A	3220	2994	60.11
3	A	3212	2987	29.68
4	A	3188	2965	16.21
5	A	3160	2938	31.03
6	A	3148	2927	12.05
7	A	3145	2924	27.87
8	A	1590	1479	1.17
9	A	1576	1466	8.31
10	A	1565	1455	6.48
11	A	1545	1436	2.11
12	A	1505	1399	12.50
13	A	1486	1382	3.45
14	A	1448	1347	0.28
15	A	1366	1270	1.73
16	A	1342	1248	1.88
17	A	1238	1151	1.82
18	A	1190	1106	35.25
19	A	1155	1074	41.64
20	A	1037	964	36.84
21	A	964	896	2.63
22	A	919	854	3.89
23	A	805	749	0.57
24	A	500	465	4.49
25	A	328	305	1.14
26	A	230	214	1.66
27	A	147	137	2.44

Unscaled Zero Point Vibrational Energy (zpe) 22120.8 cm^-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 20567.9 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 CISD/cc-pVTZ

A	B	C
0.49461	0.17237	0.14573

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

Geometric Data calculated at CISD/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.794	0.501	0.299
C2	-0.587	0.652	-0.283
C3	-1.520	-0.477	0.117
F4	1.383	-0.648	-0.173
H5	1.431	1.332	0.023
H6	0.759	0.429	1.380
H7	-0.503	0.705	-1.363
H8	-0.984	1.605	0.050
H9	-2.499	-0.348	-0.326
H10	-1.128	-1.432	-0.205
H11	-1.644	-0.514	1.194

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5059	2.5189	1.3752	1.0826	1.0840	2.1174	2.1073	3.4576	2.7717	2.7885
C2	1.5059		1.5182	2.3630	2.1516	2.1506	1.0842	1.0854	2.1582	2.1537	2.1579
C3	2.5189	1.5182		2.9230	3.4629	2.7581	2.1496	2.1513	1.0822	1.0817	1.0841
F4	1.3752	2.3630	2.9230		1.9900	1.9898	2.6087	3.2760	3.8971	2.6305	3.3243
H5	1.0826	2.1516	3.4629	1.9900		1.7632	2.4606	2.4308	4.2886	3.7730	3.7731
H6	1.0840	2.1506	2.7581	1.9898	1.7632		3.0313	2.4877	3.7584	3.0873	2.5879
H7	2.1174	1.0842	2.1496	2.6087	2.4606	3.0313		1.7431	2.4834	2.5086	3.0531
H8	2.1073	1.0854	2.1513	3.2760	2.4308	2.4877	1.7431		2.5008	3.0512	2.4969
H9	3.4576	2.1582	1.0822	3.8971	4.2886	3.7584	2.4834	2.5008		1.7521	1.7512
H10	2.7717	2.1537	1.0817	2.6305	3.7730	3.0873	2.5086	3.0512	1.7521		1.7513
H11	2.7885	2.1579	1.0841	3.3243	3.7731	2.5879	3.0531	2.4969	1.7512	1.7513

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	112.807	C1	C2	H7	108.580
C1	C2	H8	107.723	C2	C1	F4	110.129
C2	C1	H5	111.406	C2	C1	H6	111.234
C2	C3	H9	111.079	C2	C3	H10	110.754
C2	C3	H11	110.941	C3	C2	H7	110.270
C3	C2	H8	110.334	F4	C1	H5	107.535
F4	C1	H6	107.438	H5	C1	H6	108.947
H7	C2	H8	106.917	H9	C3	H10	108.135
H9	C3	H11	107.880	H10	C3	H11	107.924