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

Vibrational Frequencies calculated at MP4=FULL/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at MP4=FULL/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4=FULL/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP4=FULL/Def2TZVPP

	hartrees
Energy at 0K	-218.131907
Energy at 298.15K
HF Energy	-217.206693
Nuclear repulsion energy	130.613806

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/Def2TZVPP

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	3134	3134
2	A	3119	3119
3	A	3108	3108
4	A	3087	3087
5	A	3050	3050
6	A	3043	3043
7	A	3043	3043
8	A	1522	1522
9	A	1515	1515
10	A	1504	1504
11	A	1477	1477
12	A	1434	1434
13	A	1419	1419
14	A	1382	1382
15	A	1311	1311
16	A	1284	1284
17	A	1183	1183
18	A	1129	1129
19	A	1099	1099
20	A	982	982
21	A	923	923
22	A	886	886
23	A	770	770
24	A	478	478
25	A	316	316
26	A	222	222
27	A	142	142

Unscaled Zero Point Vibrational Energy (zpe) 21281.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21281.4 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/Def2TZVPP

A	B	C
0.48396	0.17129	0.14434

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

Geometric Data calculated at MP4=FULL/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	0.514	0.301
C2	-0.595	0.657	-0.287
C3	-1.520	-0.486	0.119
F4	1.391	-0.654	-0.173
H5	1.435	1.347	0.020
H6	0.753	0.440	1.389
H7	-0.509	0.709	-1.374
H8	-1.000	1.614	0.050
H9	-2.509	-0.364	-0.319
H10	-1.116	-1.441	-0.212
H11	-1.633	-0.525	1.203

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5120	2.5246	1.3965	1.0894	1.0910	2.1287	2.1166	3.4706	2.7790	2.7874
C2	1.5120		1.5254	2.3826	2.1653	2.1612	1.0912	1.0927	2.1695	2.1629	2.1670
C3	2.5246	1.5254		2.9306	3.4783	2.7630	2.1629	2.1646	1.0888	1.0885	1.0908
F4	1.3965	2.3826	2.9306		2.0108	2.0107	2.6290	3.3035	3.9139	2.6281	3.3250
H5	1.0894	2.1653	3.4783	2.0108		1.7782	2.4749	2.4495	4.3120	3.7857	3.7835
H6	1.0910	2.1612	2.7630	2.0107	1.7782		3.0486	2.4987	3.7685	3.0973	2.5800
H7	2.1287	1.0912	2.1629	2.6290	2.4749	3.0486		1.7568	2.5026	2.5178	3.0703
H8	2.1166	1.0927	2.1646	3.3035	2.4495	2.4987	1.7568		2.5149	3.0684	2.5114
H9	3.4706	2.1695	1.0888	3.9139	4.3120	3.7685	2.5026	2.5149		1.7642	1.7640
H10	2.7790	2.1629	1.0885	2.6281	3.7857	3.0973	2.5178	3.0684	1.7642		1.7636
H11	2.7874	2.1670	1.0908	3.3250	3.7835	2.5800	3.0703	2.5114	1.7640	1.7636

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.434		C1	C2	H7	108.637
C1	C2	H8	107.615		C2	C1	F4	109.941
C2	C1	H5	111.659		C2	C1	H6	111.226
C2	C3	H9	111.073		C2	C3	H10	110.563
C2	C3	H11	110.747		C3	C2	H7	110.403
C3	C2	H8	110.450		F4	C1	H5	107.333
F4	C1	H6	107.222		H5	C1	H6	109.285
H7	C2	H8	107.114		H9	C3	H10	108.251
H9	C3	H11	108.056		H10	C3	H11	108.043

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability