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	-217.823887
Energy at 298.15K
HF Energy	-217.162812
Nuclear repulsion energy	130.332645

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	3136	2990	27.30
2	A	3118	2973	68.65
3	A	3111	2966	30.56
4	A	3087	2943	17.47
5	A	3059	2916	34.24
6	A	3046	2904	15.42
7	A	3044	2902	30.73
8	A	1555	1483	1.38
9	A	1540	1468	10.94
10	A	1528	1457	8.92
11	A	1513	1443	2.21
12	A	1465	1397	12.61
13	A	1452	1384	6.59
14	A	1411	1345	0.64
15	A	1329	1267	1.40
16	A	1304	1243	1.36
17	A	1207	1151	1.81
18	A	1152	1098	17.06
19	A	1122	1070	42.77
20	A	1004	958	40.51
21	A	937	893	3.10
22	A	896	854	4.11
23	A	782	746	0.60
24	A	491	468	4.41
25	A	323	308	1.29
26	A	231	220	1.92
27	A	145	139	2.61

Unscaled Zero Point Vibrational Energy (zpe) 21492.2 cm^-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 20492.8 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
0.48026	0.17133	0.14386

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	0.513	0.295
C2	-0.593	0.664	-0.280
C3	-1.523	-0.484	0.118
F4	1.382	-0.663	-0.172
H5	1.455	1.342	-0.006
H6	0.780	0.453	1.391
H7	-0.513	0.724	-1.373
H8	-1.000	1.625	0.065
H9	-2.519	-0.356	-0.321
H10	-1.121	-1.443	-0.224
H11	-1.640	-0.537	1.208

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5172	2.5375	1.3916	1.0963	1.0974	2.1356	2.1303	3.4885	2.7928	2.8112
C2	1.5172		1.5303	2.3815	2.1743	2.1727	1.0979	1.0994	2.1794	2.1722	2.1794
C3	2.5375	1.5303		2.9253	3.4956	2.7937	2.1690	2.1738	1.0955	1.0942	1.0973
F4	1.3916	2.3815	2.9253		2.0127	2.0124	2.6381	3.3109	3.9160	2.6227	3.3244
H5	1.0963	2.1743	3.4956	2.0127		1.7877	2.4746	2.4716	4.3324	3.7996	3.8182
H6	1.0974	2.1727	2.7937	2.0124	1.7877		3.0637	2.5095	3.8035	3.1336	2.6210
H7	2.1356	1.0979	2.1690	2.6381	2.4746	3.0637		1.7654	2.5093	2.5268	3.0856
H8	2.1303	1.0994	2.1738	3.3109	2.4716	2.5095	1.7654		2.5256	3.0835	2.5273
H9	3.4885	2.1794	1.0955	3.9160	4.3324	3.8035	2.5093	2.5256		1.7732	1.7724
H10	2.7928	2.1722	1.0942	2.6227	3.7996	3.1336	2.5268	3.0835	1.7732		1.7724
H11	2.8112	2.1794	1.0973	3.3244	3.8182	2.6210	3.0856	2.5273	1.7724	1.7724

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.742		C1	C2	H7	108.436
C1	C2	H8	107.940		C2	C1	F4	109.835
C2	C1	H5	111.585		C2	C1	H6	111.383
C2	C3	H9	111.118		C2	C3	H10	110.622
C2	C3	H11	111.014		C3	C2	H7	110.151
C3	C2	H8	110.445		F4	C1	H5	107.404
F4	C1	H6	107.306		H5	C1	H6	109.156
H7	C2	H8	106.923		H9	C3	H10	108.151
H9	C3	H11	107.860		H10	C3	H11	107.949

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability