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

Vibrational Frequencies calculated at CCD/Def2TZVPP

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

Geometric Data calculated at CCD/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/Def2TZVPP

	hartrees
Energy at 0K	-218.018153
Energy at 298.15K
HF Energy	-217.207046
Nuclear repulsion energy	130.771225

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 CCD/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	3156	3156	21.56
2	A	3142	3142	48.50
3	A	3133	3133	30.50
4	A	3112	3112	12.68
5	A	3079	3079	30.94
6	A	3070	3070	13.02
7	A	3067	3067	23.16
8	A	1541	1541	1.47
9	A	1530	1530	7.75
10	A	1519	1519	6.33
11	A	1496	1496	2.27
12	A	1459	1459	12.10
13	A	1439	1439	3.44
14	A	1402	1402	0.22
15	A	1325	1325	1.63
16	A	1303	1303	1.55
17	A	1199	1199	1.64
18	A	1154	1154	35.97
19	A	1124	1124	35.30
20	A	1006	1006	34.08
21	A	934	934	2.26
22	A	894	894	3.73
23	A	780	780	0.52
24	A	485	485	4.27
25	A	318	318	1.05
26	A	221	221	1.57
27	A	141	141	2.31

Unscaled Zero Point Vibrational Energy (zpe) 21513.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21513.2 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 CCD/Def2TZVPP

A	B	C
0.48855	0.17072	0.14430

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

Geometric Data calculated at CCD/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.795	0.506	0.301
C2	-0.591	0.655	-0.286
C3	-1.526	-0.481	0.118
F4	1.392	-0.651	-0.173
H5	1.437	1.342	0.025
H6	0.757	0.430	1.388
H7	-0.506	0.708	-1.372
H8	-0.992	1.614	0.051
H9	-2.514	-0.349	-0.320
H10	-1.132	-1.440	-0.214
H11	-1.642	-0.521	1.202

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5126	2.5284	1.3853	1.0895	1.0909	2.1290	2.1170	3.4735	2.7869	2.7936
C2	1.5126		1.5254	2.3771	2.1637	2.1612	1.0910	1.0924	2.1694	2.1653	2.1680
C3	2.5284	1.5254		2.9369	3.4797	2.7666	2.1621	2.1630	1.0891	1.0886	1.0909
F4	1.3853	2.3771	2.9369		2.0028	2.0027	2.6242	3.2954	3.9201	2.6451	3.3333
H5	1.0895	2.1637	3.4797	2.0028		1.7755	2.4756	2.4438	4.3113	3.7945	3.7860
H6	1.0909	2.1612	2.7666	2.0027	1.7755		3.0485	2.4993	3.7716	3.1040	2.5870
H7	2.1290	1.0910	2.1621	2.6242	2.4756	3.0485		1.7555	2.5012	2.5200	3.0704
H8	2.1170	1.0924	2.1630	3.2954	2.4438	2.4993	1.7555		2.5119	3.0690	2.5111
H9	3.4735	2.1694	1.0891	3.9201	4.3113	3.7716	2.5012	2.5119		1.7636	1.7629
H10	2.7869	2.1653	1.0886	2.6451	3.7945	3.1040	2.5200	3.0690	1.7636		1.7632
H11	2.7936	2.1680	1.0909	3.3333	3.7860	2.5870	3.0704	2.5111	1.7629	1.7632

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.660		C1	C2	H7	108.631
C1	C2	H8	107.624		C2	C1	F4	110.151
C2	C1	H5	111.481		C2	C1	H6	111.192
C2	C3	H9	111.048		C2	C3	H10	110.750
C2	C3	H11	110.828		C3	C2	H7	110.349
C3	C2	H8	110.344		F4	C1	H5	107.456
F4	C1	H6	107.361		H5	C1	H6	109.041
H7	C2	H8	107.032		H9	C3	H10	108.169
H9	C3	H11	107.933		H10	C3	H11	107.990

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability