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

Energy calculated at MP4=FULL/cc-pVDZ

	hartrees
Energy at 0K	-217.819481
Energy at 298.15K	-217.827333
HF Energy	-217.126084
Nuclear repulsion energy	127.337741

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 MP4=FULL/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP4=FULL/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4=FULL/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP4=FULL/cc-pVDZ

	hartrees
Energy at 0K	-217.820313
Energy at 298.15K
HF Energy	-217.126589
Nuclear repulsion energy	129.883876

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 MP4=FULL/cc-pVDZ

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	3163	3053
2	A	3145	3035
3	A	3116	3007
4	A	3105	2996
5	A	3061	2954
6	A	3057	2950
7	A	3049	2943
8	A	1510	1457
9	A	1503	1451
10	A	1488	1436
11	A	1470	1418
12	A	1431	1381
13	A	1414	1365
14	A	1373	1326
15	A	1299	1254
16	A	1272	1228
17	A	1180	1139
18	A	1128	1088
19	A	1110	1072
20	A	986	951
21	A	918	886
22	A	892	861
23	A	770	743
24	A	478	461
25	A	317	306
26	A	231	223
27	A	146	141

Unscaled Zero Point Vibrational Energy (zpe) 21304.9 cm^-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 20561.3 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 MP4=FULL/cc-pVDZ

A	B	C
0.47296	0.17167	0.14365

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

Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.804	0.518	0.294
C2	-0.597	0.669	-0.281
C3	-1.518	-0.490	0.119
F4	1.380	-0.667	-0.172
H5	1.457	1.357	-0.007
H6	0.773	0.468	1.401
H7	-0.519	0.731	-1.383
H8	-1.009	1.635	0.070
H9	-2.519	-0.383	-0.334
H10	-1.086	-1.450	-0.211
H11	-1.642	-0.533	1.218

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5222	2.5369	1.3975	1.1062	1.1078	2.1472	2.1417	3.4993	2.7747	2.8173
C2	1.5222		1.5334	2.3888	2.1844	2.1791	1.1067	1.1078	2.1913	2.1760	2.1868
C3	2.5369	1.5334		2.9176	3.5047	2.7947	2.1790	2.1860	1.1039	1.1035	1.1062
F4	1.3975	2.3888	2.9176		2.0329	2.0317	2.6514	3.3270	3.9125	2.5874	3.3287
H5	1.1062	2.1844	3.5047	2.0329		1.8002	2.4887	2.4838	4.3530	3.7940	3.8314
H6	1.1078	2.1791	2.7947	2.0317	1.8002		3.0808	2.5125	3.8173	3.1200	2.6210
H7	2.1472	1.1067	2.1790	2.6514	2.4887	3.0808		1.7806	2.5187	2.5408	3.1024
H8	2.1417	1.1078	2.1860	3.3270	2.4838	2.5125	1.7806		2.5525	3.0994	2.5333
H9	3.4993	2.1913	1.1039	3.9125	4.3530	3.8173	2.5187	2.5525		1.7911	1.7882
H10	2.7747	2.1760	1.1035	2.5874	3.7940	3.1200	2.5408	3.0994	1.7911		1.7868
H11	2.8173	2.1868	1.1062	3.3287	3.8314	2.6210	3.1024	2.5333	1.7882	1.7868

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.250		C1	C2	H7	108.489
C1	C2	H8	108.008		C2	C1	F4	109.728
C2	C1	H5	111.442		C2	C1	H6	110.921
C2	C3	H9	111.338		C2	C3	H10	110.152
C2	C3	H11	110.842		C3	C2	H7	110.195
C3	C2	H8	110.687		F4	C1	H5	108.009
F4	C1	H6	107.823		H5	C1	H6	108.802
H7	C2	H8	107.034		H9	C3	H10	108.466
H9	C3	H11	108.008		H10	C3	H11	107.926

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability