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

Vibrational Frequencies calculated at CCSD/6-311G**

Rotational Constants (cm^-1) from geometry optimized at CCSD/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD/6-311G**

	hartrees
Energy at 0K	-217.878256
Energy at 298.15K
HF Energy	-217.173567
Nuclear repulsion energy	130.394147

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/6-311G**

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3148	3148	27.02
2	A	3131	3131	65.45
3	A	3123	3123	33.81
4	A	3101	3101	15.70
5	A	3070	3070	33.31
6	A	3059	3059	14.94
7	A	3056	3056	30.27
8	A	1543	1543	0.77
9	A	1532	1532	7.64
10	A	1519	1519	7.05
11	A	1501	1501	1.89
12	A	1466	1466	13.94
13	A	1446	1446	3.32
14	A	1405	1405	0.71
15	A	1326	1326	1.21
16	A	1306	1306	1.50
17	A	1205	1205	2.17
18	A	1153	1153	21.21
19	A	1124	1124	39.47
20	A	1006	1006	35.47
21	A	936	936	2.60
22	A	896	896	3.94
23	A	785	785	0.57
24	A	488	488	4.51
25	A	321	321	1.04
26	A	230	230	1.91
27	A	145	145	2.47

Unscaled Zero Point Vibrational Energy (zpe) 21509.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21509.2 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 CCSD/6-311G**

A	B	C
0.48004	0.17161	0.14414

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

Geometric Data calculated at CCSD/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.803	0.512	0.297
C2	-0.593	0.664	-0.282
C3	-1.522	-0.485	0.119
F4	1.380	-0.662	-0.172
H5	1.452	1.344	0.001
H6	0.771	0.451	1.391
H7	-0.511	0.721	-1.375
H8	-0.999	1.624	0.064
H9	-2.516	-0.362	-0.325
H10	-1.111	-1.442	-0.216
H11	-1.639	-0.528	1.209

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5190	2.5366	1.3898	1.0955	1.0968	2.1370	2.1306	3.4880	2.7830	2.8069
C2	1.5190		1.5316	2.3798	2.1735	2.1696	1.0970	1.0985	2.1799	2.1701	2.1770
C3	2.5366	1.5316		2.9224	3.4937	2.7846	2.1696	2.1740	1.0952	1.0942	1.0970
F4	1.3898	2.3798	2.9224		2.0145	2.0134	2.6338	3.3081	3.9104	2.6106	3.3231
H5	1.0955	2.1735	3.4937	2.0145		1.7874	2.4774	2.4681	4.3312	3.7916	3.8103
H6	1.0968	2.1696	2.7846	2.0134	1.7874		3.0611	2.5047	3.7960	3.1155	2.6077
H7	2.1370	1.0970	2.1696	2.6338	2.4774	3.0611		1.7674	2.5080	2.5260	3.0832
H8	2.1306	1.0985	2.1740	3.3081	2.4681	2.5047	1.7674		2.5290	3.0811	2.5203
H9	3.4880	2.1799	1.0952	3.9104	4.3312	3.7960	2.5080	2.5290		1.7757	1.7746
H10	2.7830	2.1701	1.0942	2.6106	3.7916	3.1155	2.5260	3.0811	1.7757		1.7735
H11	2.8069	2.1770	1.0970	3.3231	3.8103	2.6077	3.0832	2.5203	1.7746	1.7735

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.504		C1	C2	H7	108.467
C1	C2	H8	107.896		C2	C1	F4	109.720
C2	C1	H5	111.440		C2	C1	H6	111.048
C2	C3	H9	111.080		C2	C3	H10	110.358
C2	C3	H11	110.738		C3	C2	H7	110.158
C3	C2	H8	110.419		F4	C1	H5	107.712
F4	C1	H6	107.556		H5	C1	H6	109.231
H7	C2	H8	107.220		H9	C3	H10	108.399
H9	C3	H11	108.099		H10	C3	H11	108.067

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability