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

Energy calculated at B2PLYP=FULLultrafine/Def2TZVPP

	hartrees
Energy at 0K	-218.315486
Energy at 298.15K
Nuclear repulsion energy

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 B2PLYP=FULLultrafine/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/Def2TZVPP

	hartrees
Energy at 0K	-218.315796
Energy at 298.15K
HF Energy	-218.043002
Nuclear repulsion energy	130.498324

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 B2PLYP=FULLultrafine/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	3141	3141	21.67
2	A	3126	3126	47.55
3	A	3115	3115	35.53
4	A	3090	3090	16.15
5	A	3061	3061	31.60
6	A	3057	3057	24.74
7	A	3050	3050	15.26
8	A	1528	1528	1.89
9	A	1522	1522	7.73
10	A	1511	1511	6.08
11	A	1487	1487	2.60
12	A	1439	1439	9.09
13	A	1423	1423	4.78
14	A	1393	1393	0.30
15	A	1315	1315	1.22
16	A	1287	1287	1.13
17	A	1187	1187	1.52
18	A	1132	1132	8.40
19	A	1091	1091	45.24
20	A	983	983	54.20
21	A	930	930	4.20
22	A	882	882	4.30
23	A	776	776	0.71
24	A	481	481	4.21
25	A	318	318	1.12
26	A	219	219	1.56
27	A	142	142	2.34

Unscaled Zero Point Vibrational Energy (zpe) 21343.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21343.0 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 B2PLYP=FULLultrafine/Def2TZVPP

A	B	C
0.48781	0.16958	0.14341

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

Geometric Data calculated at B2PLYP=FULLultrafine/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	0.513	0.301
C2	-0.594	0.650	-0.287
C3	-1.530	-0.482	0.118
F4	1.401	-0.652	-0.171
H5	1.431	1.347	0.020
H6	0.757	0.437	1.388
H7	-0.507	0.701	-1.373
H8	-0.995	1.611	0.043
H9	-2.514	-0.353	-0.326
H10	-1.136	-1.443	-0.205
H11	-1.654	-0.517	1.201

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5104	2.5317	1.3974	1.0888	1.0902	2.1263	2.1125	3.4742	2.7919	2.8014
C2	1.5104		1.5243	2.3853	2.1634	2.1621	1.0903	1.0920	2.1677	2.1640	2.1678
C3	2.5317	1.5243		2.9506	3.4822	2.7726	2.1610	2.1614	1.0880	1.0874	1.0898
F4	1.3974	2.3853	2.9506		2.0087	2.0084	2.6301	3.3031	3.9304	2.6585	3.3522
H5	1.0888	2.1634	3.4822	2.0087		1.7759	2.4727	2.4409	4.3107	3.7985	3.7932
H6	1.0902	2.1621	2.7726	2.0084	1.7759		3.0477	2.5013	3.7772	3.1075	2.5998
H7	2.1263	1.0903	2.1610	2.6301	2.4727	3.0477		1.7517	2.4973	2.5215	3.0693
H8	2.1125	1.0920	2.1614	3.3031	2.4409	2.5013	1.7517		2.5106	3.0670	2.5103
H9	3.4742	2.1677	1.0880	3.9304	4.3107	3.7772	2.4973	2.5106		1.7609	1.7602
H10	2.7919	2.1640	1.0874	2.6585	3.7985	3.1075	2.5215	3.0670	1.7609		1.7607
H11	2.8014	2.1678	1.0898	3.3522	3.7932	2.5998	3.0693	2.5103	1.7602	1.7607

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	113.078		C1	C2	H7	108.609
C1	C2	H8	107.441		C2	C1	F4	110.173
C2	C1	H5	111.653		C2	C1	H6	111.458
C2	C3	H9	111.062		C2	C3	H10	110.801
C2	C3	H11	110.959		C3	C2	H7	110.381
C3	C2	H8	110.319		F4	C1	H5	107.139
F4	C1	H6	107.038		H5	C1	H6	109.182
H7	C2	H8	106.771		H9	C3	H10	108.091
H9	C3	H11	107.857		H10	C3	H11	107.939

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability