CCCBDB calculation results Page

using model chemistry: CID/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 CID/cc-pVTZ

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

Geometric Data calculated at CID/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at CID/cc-pVTZ

	hartrees
Energy at 0K	-217.895254
Energy at 298.15K
HF Energy	-217.198059
Nuclear repulsion energy	131.532450

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 CID/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	2999	24.57
2	A	3223	2986	58.70
3	A	3216	2979	29.63
4	A	3192	2958	15.68
5	A	3163	2931	31.18
6	A	3151	2919	12.82
7	A	3148	2917	26.46
8	A	1591	1475	1.22
9	A	1577	1461	8.45
10	A	1566	1451	6.60
11	A	1545	1432	2.12
12	A	1506	1396	12.65
13	A	1487	1378	3.45
14	A	1449	1343	0.26
15	A	1367	1267	1.80
16	A	1344	1245	1.94
17	A	1239	1148	1.82
18	A	1192	1105	38.73
19	A	1157	1072	39.50
20	A	1039	962	35.80
21	A	964	894	2.58
22	A	920	852	3.87
23	A	806	747	0.57
24	A	500	464	4.50
25	A	328	304	1.14
26	A	230	213	1.66
27	A	147	137	2.45

Unscaled Zero Point Vibrational Energy (zpe) 22142.7 cm^-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 20515.2 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 CID/cc-pVTZ

A	B	C
0.49512	0.17238	0.14577

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

Geometric Data calculated at CID/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	0.651	-0.283
C3	-1.520	-0.477	0.117
F4	1.383	-0.648	-0.173
H5	1.431	1.331	0.024
H6	0.758	0.428	1.380
H7	-0.503	0.705	-1.362
H8	-0.983	1.605	0.050
H9	-2.499	-0.347	-0.326
H10	-1.128	-1.431	-0.206
H11	-1.645	-0.514	1.193

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5057	2.5187	1.3741	1.0824	1.0838	2.1171	2.1071	3.4573	2.7717	2.7883
C2	1.5057		1.5180	2.3623	2.1511	2.1502	1.0840	1.0852	2.1579	2.1535	2.1576
C3	2.5187	1.5180		2.9231	3.4624	2.7577	2.1492	2.1509	1.0820	1.0815	1.0838
F4	1.3741	2.3623	2.9231		1.9891	1.9890	2.6079	3.2749	3.8969	2.6313	3.3243
H5	1.0824	2.1511	3.4624	1.9891		1.7627	2.4604	2.4299	4.2878	3.7730	3.7724
H6	1.0838	2.1502	2.7577	1.9890	1.7627		3.0307	2.4873	3.7577	3.0870	2.5876
H7	2.1171	1.0840	2.1492	2.6079	2.4604	3.0307		1.7427	2.4830	2.5083	3.0525
H8	2.1071	1.0852	2.1509	3.2749	2.4299	2.4873	1.7427		2.5002	3.0507	2.4965
H9	3.4573	2.1579	1.0820	3.8969	4.2878	3.7577	2.4830	2.5002		1.7517	1.7508
H10	2.7717	2.1535	1.0815	2.6313	3.7730	3.0870	2.5083	3.0507	1.7517		1.7509
H11	2.7883	2.1576	1.0838	3.3243	3.7724	2.5876	3.0525	2.4965	1.7508	1.7509

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	112.814	C1	C2	H7	108.580
C1	C2	H8	107.728	C2	C1	F4	110.149
C2	C1	H5	111.387	C2	C1	H6	111.221
C2	C3	H9	111.077	C2	C3	H10	110.762
C2	C3	H11	110.943	C3	C2	H7	110.267
C3	C2	H8	110.329	F4	C1	H5	107.552
F4	C1	H6	107.457	H5	C1	H6	108.925
H7	C2	H8	106.912	H9	C3	H10	108.129
H9	C3	H11	107.877	H10	C3	H11	107.923