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

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-217.775511
Energy at 298.15K	-217.783415
HF Energy	-217.122714
Nuclear repulsion energy	127.962451

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'	3194	3007	30.28
2	A'	3119	2937	30.40
3	A'	3105	2923	41.13
4	A'	3101	2919	14.46
5	A'	1586	1493	1.01
6	A'	1568	1476	4.20
7	A'	1553	1462	0.30
8	A'	1491	1404	18.46
9	A'	1473	1387	2.22
10	A'	1377	1296	3.64
11	A'	1174	1105	1.98
12	A'	1113	1048	74.95
13	A'	1075	1012	17.01
14	A'	927	873	6.91
15	A'	458	431	5.70
16	A'	273	257	3.71
17	A"	3186	3000	83.29
18	A"	3167	2981	7.52
19	A"	3148	2963	13.89
20	A"	1560	1469	5.44
21	A"	1355	1275	0.19
22	A"	1309	1232	0.12
23	A"	1236	1164	2.03
24	A"	920	867	1.67
25	A"	782	736	0.64
26	A"	240	226	0.01
27	A"	137	129	3.09

Unscaled Zero Point Vibrational Energy (zpe) 21813.4 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 20535.2 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
0.90919	0.12471	0.11683

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

Geometric Data calculated at QCISD/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	0.723	0.000
C3	-1.458	1.181	0.000
F4	1.466	-1.153	0.000
H5	-0.350	-1.221	0.888
H6	-0.350	-1.221	-0.888
H7	0.522	1.110	-0.878
H8	0.522	1.110	0.878
H9	-1.524	2.269	0.000
H10	-1.986	0.815	-0.882
H11	-1.986	0.815	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5155	2.5221	1.3968	1.0931	1.0931	2.1294	2.1294	3.4698	2.7882	2.7882
C2	1.5155		1.5283	2.3815	2.1656	2.1656	1.0920	1.0920	2.1707	2.1753	2.1753
C3	2.5221	1.5283		3.7419	2.7901	2.7901	2.1668	2.1668	1.0897	1.0918	1.0918
F4	1.3968	2.3815	3.7419		2.0229	2.0229	2.6050	2.6050	4.5446	4.0707	4.0707
H5	1.0931	2.1656	2.7901	2.0229		1.7751	3.0512	2.4885	3.7873	3.1547	2.6114
H6	1.0931	2.1656	2.7901	2.0229	1.7751		2.4885	3.0512	3.7873	2.6114	3.1547
H7	2.1294	1.0920	2.1668	2.6050	3.0512	2.4885		1.7563	2.5097	2.5249	3.0782
H8	2.1294	1.0920	2.1668	2.6050	2.4885	3.0512	1.7563		2.5097	3.0782	2.5249
H9	3.4698	2.1707	1.0897	4.5446	3.7873	3.7873	2.5097	2.5097		1.7627	1.7627
H10	2.7882	2.1753	1.0918	4.0707	3.1547	2.6114	2.5249	3.0782	1.7627		1.7650
H11	2.7882	2.1753	1.0918	4.0707	2.6114	3.1547	3.0782	2.5249	1.7627	1.7650

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.910		C1	C2	H7	108.406
C1	C2	H8	108.406		C2	C1	F4	109.650
C2	C1	H5	111.204		C2	C1	H6	111.204
C2	C3	H9	110.907		C2	C3	H10	111.151
C2	C3	H11	111.151		C3	C2	H7	110.455
C3	C2	H8	110.455		F4	C1	H5	108.051
F4	C1	H6	108.051		H5	C1	H6	108.573
H7	C2	H8	107.053		H9	C3	H10	107.810
H9	C3	H11	107.810		H10	C3	H11	107.859

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-217.776328
Energy at 298.15K
HF Energy	-217.123088
Nuclear repulsion energy	130.586851

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	3209	3020	25.37
2	A	3187	3001	49.17
3	A	3166	2980	52.65
4	A	3151	2967	16.96
5	A	3111	2929	17.10
6	A	3108	2926	41.15
7	A	3103	2921	23.87
8	A	1580	1488	0.24
9	A	1568	1476	5.63
10	A	1555	1464	5.05
11	A	1539	1448	1.13
12	A	1481	1395	13.74
13	A	1469	1383	7.61
14	A	1429	1345	1.63
15	A	1342	1263	0.63
16	A	1307	1230	0.73
17	A	1220	1149	2.23
18	A	1161	1093	12.56
19	A	1129	1063	38.52
20	A	1013	954	35.74
21	A	948	893	2.82
22	A	905	852	3.77
23	A	792	746	0.45
24	A	491	463	3.87
25	A	323	304	1.17
26	A	235	221	2.17
27	A	149	140	2.45

Unscaled Zero Point Vibrational Energy (zpe) 21835.7 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 20556.2 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
0.47551	0.17390	0.14500

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	0.291
C2	-0.596	0.667	-0.279
C3	-1.509	-0.490	0.120
F4	1.370	-0.670	-0.169
H5	1.450	1.345	-0.019
H6	0.780	0.481	1.383
H7	-0.521	0.729	-1.368
H8	-1.008	1.620	0.067
H9	-2.501	-0.377	-0.318
H10	-1.087	-1.435	-0.219
H11	-1.622	-0.539	1.205

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5155	2.5279	1.3998	1.0919	1.0932	2.1307	2.1268	3.4760	2.7682	2.7990
C2	1.5155		1.5271	2.3800	2.1706	2.1661	1.0925	1.0940	2.1728	2.1603	2.1706
C3	2.5279	1.5271		2.8988	3.4841	2.7889	2.1620	2.1689	1.0901	1.0890	1.0920
F4	1.3998	2.3800	2.8988		2.0218	2.0206	2.6395	3.3093	3.8845	2.5745	3.2951
H5	1.0919	2.1706	3.4841	2.0218		1.7779	2.4660	2.4746	4.3200	3.7694	3.8058
H6	1.0932	2.1661	2.7889	2.0206	1.7779		3.0530	2.4951	3.7941	3.1189	2.6160
H7	2.1307	1.0925	2.1620	2.6395	2.4660	3.0530		1.7576	2.4991	2.5151	3.0722
H8	2.1268	1.0940	2.1689	3.3093	2.4746	2.4951	1.7576		2.5229	3.0694	2.5163
H9	3.4760	2.1728	1.0901	3.8845	4.3200	3.7941	2.4991	2.5229		1.7681	1.7657
H10	2.7682	2.1603	1.0890	2.5745	3.7694	3.1189	2.5151	3.0694	1.7681		1.7651
H11	2.7990	2.1706	1.0920	3.2951	3.8058	2.6160	3.0722	2.5163	1.7657	1.7651

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.367		C1	C2	H7	108.481
C1	C2	H8	108.093		C2	C1	F4	109.379
C2	C1	H5	111.678		C2	C1	H6	111.241
C2	C3	H9	111.141		C2	C3	H10	110.206
C2	C3	H11	110.852		C3	C2	H7	110.137
C3	C2	H8	110.590		F4	C1	H5	107.829
F4	C1	H6	107.659		H5	C1	H6	108.914
H7	C2	H8	106.992		H9	C3	H10	108.458
H9	C3	H11	108.025		H10	C3	H11	108.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability