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

Energy calculated at CCD/3-21G*

	hartrees
Energy at 0K	-216.356726
Energy at 298.15K	-216.364601
HF Energy	-215.927747
Nuclear repulsion energy	126.314117

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/3-21G*

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'	3112	2976	25.17
2	A'	3062	2929	22.54
3	A'	3043	2910	28.26
4	A'	3037	2904	10.99
5	A'	1609	1539	0.85
6	A'	1586	1517	5.90
7	A'	1576	1508	1.93
8	A'	1490	1425	16.07
9	A'	1472	1408	4.05
10	A'	1385	1325	0.29
11	A'	1160	1110	1.49
12	A'	1090	1042	42.31
13	A'	1018	974	1.58
14	A'	904	864	11.02
15	A'	440	421	4.63
16	A'	261	250	4.76
17	A"	3115	2980	65.14
18	A"	3089	2955	0.02
19	A"	3074	2940	20.24
20	A"	1585	1516	8.30
21	A"	1374	1314	0.64
22	A"	1316	1259	0.03
23	A"	1231	1177	0.90
24	A"	945	904	2.26
25	A"	794	759	2.17
26	A"	241	230	0.00
27	A"	140	134	3.65

Unscaled Zero Point Vibrational Energy (zpe) 21573.5 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 20635.1 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/3-21G*

A	B	C
0.88383	0.12162	0.11384

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

Geometric Data calculated at CCD/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	-0.795	0.000
C2	0.000	0.737	0.000
C3	-1.485	1.183	0.000
F4	1.497	-1.162	0.000
H5	-0.366	-1.215	0.893
H6	-0.366	-1.215	-0.893
H7	0.518	1.126	-0.887
H8	0.518	1.126	0.887
H9	-1.560	2.279	0.000
H10	-2.004	0.803	-0.892
H11	-2.004	0.803	0.892

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5357	2.5454	1.4287	1.0988	1.0988	2.1537	2.1537	3.5009	2.8006	2.8006
C2	1.5357		1.5510	2.4178	2.1776	2.1776	1.0986	1.0986	2.1935	2.1944	2.1944
C3	2.5454	1.5510		3.7942	2.7940	2.7940	2.1914	2.1914	1.0977	1.0996	1.0996
F4	1.4287	2.4178	3.7942		2.0667	2.0667	2.6423	2.6423	4.6026	4.1126	4.1126
H5	1.0988	2.1776	2.7940	2.0667		1.7865	3.0715	2.5030	3.7991	3.1532	2.5994
H6	1.0988	2.1776	2.7940	2.0667	1.7865		2.5030	3.0715	3.7991	2.5994	3.1532
H7	2.1537	1.0986	2.1914	2.6423	3.0715	2.5030		1.7739	2.5361	2.5425	3.1029
H8	2.1537	1.0986	2.1914	2.6423	2.5030	3.0715	1.7739		2.5361	3.1029	2.5425
H9	3.5009	2.1935	1.0977	4.6026	3.7991	3.7991	2.5361	2.5361		1.7806	1.7806
H10	2.8006	2.1944	1.0996	4.1126	3.1532	2.5994	2.5425	3.1029	1.7806		1.7833
H11	2.8006	2.1944	1.0996	4.1126	2.5994	3.1532	3.1029	2.5425	1.7806	1.7833

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.102		C1	C2	H7	108.547
C1	C2	H8	108.547		C2	C1	F4	109.241
C2	C1	H5	110.391		C2	C1	H6	110.391
C2	C3	H9	110.654		C2	C3	H10	110.607
C2	C3	H11	110.607		C3	C2	H7	110.435
C3	C2	H8	110.435		F4	C1	H5	109.011
F4	C1	H6	109.011		H5	C1	H6	108.765
H7	C2	H8	107.678		H9	C3	H10	108.263
H9	C3	H11	108.263		H10	C3	H11	108.360

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/3-21G*

	hartrees
Energy at 0K	-216.357758
Energy at 298.15K
HF Energy	-215.928542
Nuclear repulsion energy	129.428257

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/3-21G*

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	3137	3001	17.54
2	A	3112	2976	47.67
3	A	3096	2961	18.24
4	A	3086	2952	31.32
5	A	3055	2922	9.05
6	A	3047	2914	23.43
7	A	3044	2912	25.63
8	A	1604	1534	0.95
9	A	1595	1525	6.47
10	A	1578	1509	6.84
11	A	1562	1494	2.69
12	A	1483	1419	8.90
13	A	1463	1399	9.61
14	A	1433	1371	0.46
15	A	1352	1293	0.51
16	A	1305	1248	0.47
17	A	1215	1163	1.32
18	A	1156	1106	8.15
19	A	1084	1037	25.92
20	A	1009	965	15.92
21	A	960	918	5.73
22	A	865	828	3.49
23	A	799	764	1.06
24	A	487	465	2.72
25	A	314	301	2.24
26	A	246	235	3.36
27	A	155	149	3.12

Unscaled Zero Point Vibrational Energy (zpe) 21620.1 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 20679.6 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/3-21G*

A	B	C
0.44679	0.17727	0.14444

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

Geometric Data calculated at CCD/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.811	0.552	0.284
C2	-0.613	0.702	-0.276
C3	-1.484	-0.518	0.124
F4	1.346	-0.698	-0.168
H5	1.466	1.363	-0.060
H6	0.791	0.546	1.382
H7	-0.554	0.769	-1.372
H8	-1.047	1.639	0.100
H9	-2.469	-0.478	-0.358
H10	-0.964	-1.431	-0.185
H11	-1.626	-0.548	1.214

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5373	2.5368	1.4326	1.0980	1.0986	2.1568	2.1603	3.4975	2.7023	2.8310
C2	1.5373		1.5516	2.4102	2.1917	2.1788	1.0991	1.0990	2.2017	2.1642	2.1936
C3	2.5368	1.5516		2.8510	3.5031	2.8091	2.1814	2.2009	1.0977	1.0961	1.0997
F4	1.4326	2.4102	2.8510		2.0669	2.0636	2.6853	3.3554	3.8265	2.4238	3.2819
H5	1.0980	2.1917	3.5031	2.0669		1.7901	2.4804	2.5327	4.3548	3.7050	3.8520
H6	1.0986	2.1788	2.8091	2.0636	1.7901		3.0734	2.4938	3.8353	3.0736	2.6589
H7	2.1568	1.0991	2.1814	2.6853	2.4804	3.0734		1.7792	2.5005	2.5335	3.0938
H8	2.1603	1.0990	2.2009	3.3554	2.5327	2.4938	1.7792		2.5919	3.0850	2.5221
H9	3.4975	2.2017	1.0977	3.8265	4.3548	3.8353	2.5005	2.5919		1.7902	1.7851
H10	2.7023	2.1642	1.0961	2.4238	3.7050	3.0736	2.5335	3.0850	1.7902		1.7827
H11	2.8310	2.1936	1.0997	3.2819	3.8520	2.6589	3.0938	2.5221	1.7851	1.7827

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.424		C1	C2	H7	108.652
C1	C2	H8	108.922		C2	C1	F4	108.441
C2	C1	H5	111.455		C2	C1	H6	110.401
C2	C3	H9	111.260		C2	C3	H10	108.427
C2	C3	H11	110.501		C3	C2	H7	109.582
C3	C2	H8	111.115		F4	C1	H5	108.802
F4	C1	H6	108.513		H5	C1	H6	109.164
H7	C2	H8	108.078		H9	C3	H10	109.382
H9	C3	H11	108.665		H10	C3	H11	108.561

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability