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

Vibrational Frequencies calculated at MP2/daug-cc-pVTZ

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

Geometric Data calculated at MP2/daug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/daug-cc-pVTZ

	hartrees
Energy at 0K	-217.998483
Energy at 298.15K
HF Energy	-217.200498
Nuclear repulsion energy	130.716734

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/daug-cc-pVTZ

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	3172	3172	15.14
2	A	3159	3159	34.07
3	A	3147	3147	27.33
4	A	3126	3126	9.94
5	A	3082	3082	34.92
6	A	3074	3074	19.22
7	A	3072	3072	12.60
8	A	1535	1535	2.49
9	A	1527	1527	7.15
10	A	1516	1516	6.16
11	A	1490	1490	3.16
12	A	1434	1434	9.79
13	A	1418	1418	4.22
14	A	1387	1387	0.16
15	A	1314	1314	1.43
16	A	1287	1287	1.29
17	A	1188	1188	1.44
18	A	1135	1135	7.59
19	A	1105	1105	50.33
20	A	989	989	49.99
21	A	931	931	2.92
22	A	895	895	4.40
23	A	775	775	0.63
24	A	481	481	4.16
25	A	319	319	1.15
26	A	224	224	1.67
27	A	144	144	2.35

Unscaled Zero Point Vibrational Energy (zpe) 21462.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21462.7 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/daug-cc-pVTZ

A	B	C
0.48458	0.17168	0.14473

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

Geometric Data calculated at MP2/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.788	0.515	0.302
C2	-0.594	0.655	-0.288
C3	-1.517	-0.485	0.119
F4	1.390	-0.653	-0.173
H5	1.434	1.347	0.023
H6	0.749	0.436	1.390
H7	-0.506	0.707	-1.375
H8	-0.998	1.613	0.047
H9	-2.507	-0.365	-0.320
H10	-1.114	-1.441	-0.209
H11	-1.632	-0.521	1.203

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5091	2.5193	1.3975	1.0898	1.0913	2.1264	2.1125	3.4659	2.7755	2.7818
C2	1.5091		1.5229	2.3796	2.1649	2.1602	1.0911	1.0928	2.1678	2.1614	2.1644
C3	2.5193	1.5229		2.9272	3.4749	2.7562	2.1626	2.1628	1.0888	1.0884	1.0906
F4	1.3975	2.3796	2.9272		2.0103	2.0100	2.6249	3.3003	3.9104	2.6256	3.3233
H5	1.0898	2.1649	3.4749	2.0103		1.7797	2.4748	2.4468	4.3096	3.7840	3.7785
H6	1.0913	2.1602	2.7562	2.0100	1.7797		3.0478	2.4983	3.7627	3.0900	2.5720
H7	2.1264	1.0911	2.1626	2.6249	2.4748	3.0478		1.7565	2.5032	2.5188	3.0694
H8	2.1125	1.0928	2.1628	3.3003	2.4468	2.4983	1.7565		2.5141	3.0674	2.5083
H9	3.4659	2.1678	1.0888	3.9104	4.3096	3.7627	2.5032	2.5141		1.7637	1.7630
H10	2.7755	2.1614	1.0884	2.6256	3.7840	3.0900	2.5188	3.0674	1.7637		1.7634
H11	2.7818	2.1644	1.0906	3.3233	3.7785	2.5720	3.0694	2.5083	1.7630	1.7634

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.384		C1	C2	H7	108.660
C1	C2	H8	107.485		C2	C1	F4	109.851
C2	C1	H5	111.806		C2	C1	H6	111.332
C2	C3	H9	111.113		C2	C3	H10	110.629
C2	C3	H11	110.733		C3	C2	H7	110.559
C3	C2	H8	110.478		F4	C1	H5	107.204
F4	C1	H6	107.089		H5	C1	H6	109.365
H7	C2	H8	107.081		H9	C3	H10	108.212
H9	C3	H11	107.984		H10	C3	H11	108.057

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability