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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-217.717696
Energy at 298.15K
HF Energy	-217.110882
Nuclear repulsion energy	127.709452

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 QCISD/6-31G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-217.718589
Energy at 298.15K
HF Energy	-217.111254
Nuclear repulsion energy	130.295565

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 QCISD/6-31G*

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	3163	3012	23.54
2	A	3141	2991	47.45
3	A	3124	2975	49.61
4	A	3106	2958	16.36
5	A	3072	2926	23.70
6	A	3069	2922	33.29
7	A	3062	2916	19.42
8	A	1573	1498	0.31
9	A	1559	1485	7.92
10	A	1547	1473	6.45
11	A	1534	1461	1.47
12	A	1475	1404	10.29
13	A	1463	1393	10.66
14	A	1424	1356	1.23
15	A	1336	1272	0.71
16	A	1299	1237	0.68
17	A	1216	1158	1.86
18	A	1158	1103	11.50
19	A	1127	1073	38.49
20	A	1012	963	39.24
21	A	947	902	3.27
22	A	905	862	3.86
23	A	792	755	0.47
24	A	491	468	3.76
25	A	324	309	1.38
26	A	236	225	2.20
27	A	149	142	2.50

Unscaled Zero Point Vibrational Energy (zpe) 21650.9 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 20618.2 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 QCISD/6-31G*

A	B	C
0.47417	0.17311	0.14456

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.801	0.523	0.294
C2	-0.595	0.667	-0.281
C3	-1.512	-0.489	0.120
F4	1.373	-0.670	-0.170
H5	1.456	1.348	-0.014
H6	0.780	0.475	1.391
H7	-0.515	0.724	-1.375
H8	-1.010	1.627	0.060
H9	-2.508	-0.377	-0.324
H10	-1.090	-1.442	-0.215
H11	-1.631	-0.535	1.211

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5164	2.5305	1.4018	1.0976	1.0985	2.1349	2.1334	3.4841	2.7744	2.8064
C2	1.5164		1.5288	2.3814	2.1776	2.1729	1.0985	1.1001	2.1793	2.1673	2.1779
C3	2.5305	1.5288		2.9051	3.4930	2.7918	2.1681	2.1751	1.0964	1.0950	1.0981
F4	1.4018	2.3814	2.9051		2.0257	2.0246	2.6382	3.3173	3.8950	2.5819	3.3092
H5	1.0976	2.1776	3.4930	2.0257		1.7873	2.4754	2.4826	4.3339	3.7829	3.8180
H6	1.0985	2.1729	2.7918	2.0246	1.7873		3.0643	2.5100	3.8044	3.1225	2.6199
H7	2.1349	1.0985	2.1681	2.6382	2.4754	3.0643		1.7662	2.5072	2.5238	3.0850
H8	2.1334	1.1001	2.1751	3.3173	2.4826	2.5100	1.7662		2.5307	3.0823	2.5263
H9	3.4841	2.1793	1.0964	3.8950	4.3339	3.8044	2.5072	2.5307		1.7770	1.7748
H10	2.7744	2.1673	1.0950	2.5819	3.7829	3.1225	2.5238	3.0823	1.7770		1.7745
H11	2.8064	2.1779	1.0981	3.3092	3.8180	2.6199	3.0850	2.5263	1.7748	1.7745

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.398		C1	C2	H7	108.400
C1	C2	H8	108.199		C2	C1	F4	109.320
C2	C1	H5	111.828		C2	C1	H6	111.398
C2	C3	H9	111.162		C2	C3	H10	110.290
C2	C3	H11	110.947		C3	C2	H7	110.143
C3	C2	H8	110.608		F4	C1	H5	107.665
F4	C1	H6	107.521		H5	C1	H6	108.947
H7	C2	H8	106.904		H9	C3	H10	108.361
H9	C3	H11	107.948		H10	C3	H11	108.021

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability