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

Energy calculated at CCSD(T)=FULL/6-31G*

	hartrees
Energy at 0K	-217.747183
Energy at 298.15K	-217.755058
HF Energy	-217.110691
Nuclear repulsion energy	127.664717

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 CCSD(T)=FULL/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'	3135	3043
2	A'	3062	2972
3	A'	3051	2962
4	A'	3047	2957
5	A'	1571	1525
6	A'	1553	1508
7	A'	1540	1495
8	A'	1474	1431
9	A'	1461	1419
10	A'	1362	1323
11	A'	1166	1132
12	A'	1102	1069
13	A'	1069	1037
14	A'	922	895
15	A'	456	442
16	A'	272	264
17	A"	3127	3035
18	A"	3107	3016
19	A"	3088	2998
20	A"	1547	1501
21	A"	1342	1303
22	A"	1296	1258
23	A"	1225	1189
24	A"	915	888
25	A"	779	756
26	A"	239	232
27	A"	138	134

Unscaled Zero Point Vibrational Energy (zpe) 21522.6 cm^-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 20892.0 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 CCSD(T)=FULL/6-31G*

A	B	C
0.90238	0.12443	0.11657

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

Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.118	-0.788	0.000
C2	0.000	0.724	0.000
C3	-1.460	1.181	0.000
F4	1.469	-1.153	0.000
H5	-0.352	-1.225	0.893
H6	-0.352	-1.225	-0.893
H7	0.526	1.113	-0.883
H8	0.526	1.113	0.883
H9	-1.528	2.276	0.000
H10	-1.992	0.812	-0.888
H11	-1.992	0.812	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5161	2.5230	1.3991	1.0996	1.0996	2.1354	2.1354	3.4774	2.7931	2.7931
C2	1.5161		1.5300	2.3834	2.1722	2.1722	1.0991	1.0991	2.1776	2.1829	2.1829
C3	2.5230	1.5300		3.7451	2.7953	2.7953	2.1743	2.1743	1.0969	1.0988	1.0988
F4	1.3991	2.3834	3.7451		2.0286	2.0286	2.6091	2.6091	4.5537	4.0779	4.0779
H5	1.0996	2.1722	2.7953	2.0286		1.7861	3.0646	2.4973	3.7992	3.1645	2.6157
H6	1.0996	2.1722	2.7953	2.0286	1.7861		2.4973	3.0646	3.7992	2.6157	3.1645
H7	2.1354	1.0991	2.1743	2.6091	3.0646	2.4973		1.7665	2.5194	2.5355	3.0930
H8	2.1354	1.0991	2.1743	2.6091	2.4973	3.0646	1.7665		2.5194	3.0930	2.5355
H9	3.4774	2.1776	1.0969	4.5537	3.7992	3.7992	2.5194	2.5194		1.7734	1.7734
H10	2.7931	2.1829	1.0988	4.0779	3.1645	2.6157	2.5355	3.0930	1.7734		1.7762
H11	2.7931	2.1829	1.0988	4.0779	2.6157	3.1645	3.0930	2.5355	1.7734	1.7762

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.842		C1	C2	H7	108.426
C1	C2	H8	108.426		C2	C1	F4	109.621
C2	C1	H5	111.294		C2	C1	H6	111.294
C2	C3	H9	110.913		C2	C3	H10	111.215
C2	C3	H11	111.215		C3	C2	H7	110.518
C3	C2	H8	110.518		F4	C1	H5	107.953
F4	C1	H6	107.953		H5	C1	H6	108.607
H7	C2	H8	106.950		H9	C3	H10	107.744
H9	C3	H11	107.744		H10	C3	H11	107.851

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD(T)=FULL/6-31G*

	hartrees
Energy at 0K	-217.748108
Energy at 298.15K
HF Energy	-217.111113
Nuclear repulsion energy	130.300658

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 CCSD(T)=FULL/6-31G*

Rotational Constants (cm^-1) from geometry optimized at CCSD(T)=FULL/6-31G*

A	B	C
0.47367	0.17333	0.14475

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

Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.800	0.523	0.295
C2	-0.595	0.667	-0.282
C3	-1.510	-0.489	0.121
F4	1.372	-0.669	-0.171
H5	1.456	1.350	-0.010
H6	0.775	0.472	1.393
H7	-0.514	0.724	-1.377
H8	-1.011	1.628	0.059
H9	-2.508	-0.379	-0.323
H10	-1.086	-1.443	-0.214
H11	-1.628	-0.534	1.212

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5162	2.5282	1.4019	1.0987	1.0997	2.1359	2.1342	3.4833	2.7714	2.8021
C2	1.5162		1.5289	2.3805	2.1783	2.1726	1.0995	1.1011	2.1802	2.1675	2.1777
C3	2.5282	1.5289		2.9026	3.4925	2.7868	2.1695	2.1761	1.0972	1.0958	1.0989
F4	1.4019	2.3805	2.9026		2.0273	2.0262	2.6368	3.3177	3.8935	2.5776	3.3061
H5	1.0987	2.1783	3.4925	2.0273		1.7895	2.4783	2.4831	4.3351	3.7820	3.8145
H6	1.0997	2.1726	2.7868	2.0262	1.7895		3.0657	2.5106	3.8005	3.1169	2.6111
H7	2.1359	1.0995	2.1695	2.6368	2.4783	3.0657		1.7684	2.5098	2.5246	3.0865
H8	2.1342	1.1011	2.1761	3.3177	2.4831	2.5106	1.7684		2.5321	3.0836	2.5264
H9	3.4833	2.1802	1.0972	3.8935	4.3351	3.8005	2.5098	2.5321		1.7789	1.7765
H10	2.7714	2.1675	1.0958	2.5776	3.7820	3.1169	2.5246	3.0836	1.7789		1.7759
H11	2.8021	2.1777	1.0989	3.3061	3.8145	2.6111	3.0865	2.5264	1.7765	1.7759

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.252		C1	C2	H7	108.440
C1	C2	H8	108.214		C2	C1	F4	109.263
C2	C1	H5	111.837		C2	C1	H6	111.314
C2	C3	H9	111.183		C2	C3	H10	110.249
C2	C3	H11	110.870		C3	C2	H7	110.191
C3	C2	H8	110.614		F4	C1	H5	107.722
F4	C1	H6	107.573		H5	C1	H6	108.976
H7	C2	H8	106.952		H9	C3	H10	108.425
H9	C3	H11	107.982		H10	C3	H11	108.026

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability