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

Vibrational Frequencies calculated at MP2=FULL/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/Def2TZVPP

	hartrees
Energy at 0K	-218.060792
Energy at 298.15K
HF Energy	-217.206972
Nuclear repulsion energy	131.060049

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 MP2=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	3182	3182	14.66
2	A	3167	3167	33.11
3	A	3153	3153	31.36
4	A	3135	3135	10.17
5	A	3090	3090	34.71
6	A	3085	3085	16.44
7	A	3082	3082	15.18
8	A	1534	1534	2.08
9	A	1524	1524	7.69
10	A	1514	1514	6.62
11	A	1484	1484	3.21
12	A	1444	1444	10.90
13	A	1424	1424	4.20
14	A	1389	1389	0.06
15	A	1321	1321	1.48
16	A	1296	1296	1.24
17	A	1191	1191	1.59
18	A	1139	1139	11.77
19	A	1117	1117	48.31
20	A	997	997	43.02
21	A	932	932	2.56
22	A	899	899	4.35
23	A	777	777	0.55
24	A	483	483	3.97
25	A	320	320	1.03
26	A	223	223	1.68
27	A	143	143	2.18

Unscaled Zero Point Vibrational Energy (zpe) 21522.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21522.1 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 MP2=FULL/Def2TZVPP

A	B	C
0.48768	0.17238	0.14534

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

Geometric Data calculated at MP2=FULL/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.787	0.512	0.300
C2	-0.593	0.654	-0.287
C3	-1.515	-0.484	0.118
F4	1.388	-0.651	-0.172
H5	1.428	1.344	0.023
H6	0.747	0.437	1.385
H7	-0.506	0.706	-1.370
H8	-0.997	1.609	0.049
H9	-2.501	-0.364	-0.320
H10	-1.111	-1.437	-0.209
H11	-1.629	-0.521	1.199

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5063	2.5146	1.3913	1.0865	1.0881	2.1214	2.1093	3.4585	2.7677	2.7773
C2	1.5063		1.5197	2.3747	2.1576	2.1530	1.0881	1.0896	2.1629	2.1557	2.1593
C3	2.5146	1.5197		2.9217	3.4656	2.7508	2.1563	2.1574	1.0857	1.0853	1.0876
F4	1.3913	2.3747	2.9217		2.0050	2.0051	2.6200	3.2926	3.9018	2.6199	3.3167
H5	1.0865	2.1576	3.4656	2.0050		1.7726	2.4672	2.4391	4.2976	3.7730	3.7694
H6	1.0881	2.1530	2.7508	2.0051	1.7726		3.0384	2.4894	3.7542	3.0832	2.5685
H7	2.1214	1.0881	2.1563	2.6200	2.4672	3.0384		1.7515	2.4954	2.5114	3.0608
H8	2.1093	1.0896	2.1574	3.2926	2.4391	2.4894	1.7515		2.5082	3.0589	2.5019
H9	3.4585	2.1629	1.0857	3.9018	4.2976	3.7542	2.4954	2.5082		1.7590	1.7583
H10	2.7677	2.1557	1.0853	2.6199	3.7730	3.0832	2.5114	3.0589	1.7590		1.7583
H11	2.7773	2.1593	1.0876	3.3167	3.7694	2.5685	3.0608	2.5019	1.7583	1.7583

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.399		C1	C2	H7	108.632
C1	C2	H8	107.608		C2	C1	F4	110.015
C2	C1	H5	111.615		C2	C1	H6	111.144
C2	C3	H9	111.134		C2	C3	H10	110.586
C2	C3	H11	110.731		C3	C2	H7	110.466
C3	C2	H8	110.461		F4	C1	H5	107.396
F4	C1	H6	107.306		H5	C1	H6	109.201
H7	C2	H8	107.084		H9	C3	H10	108.231
H9	C3	H11	108.006		H10	C3	H11	108.040

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability