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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-217.790778
Energy at 298.15K	-217.798656
HF Energy	-217.126379
Nuclear repulsion energy	127.518485

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/cc-pVDZ

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'	3160	3023	25.86
2	A'	3082	2948	25.79
3	A'	3068	2936	50.08
4	A'	3064	2931	11.01
5	A'	1527	1461	1.93
6	A'	1512	1447	5.42
7	A'	1496	1431	0.44
8	A'	1460	1397	17.06
9	A'	1426	1364	2.44
10	A'	1343	1285	2.99
11	A'	1154	1104	3.59
12	A'	1125	1076	90.13
13	A'	1073	1026	8.54
14	A'	913	873	7.05
15	A'	456	436	5.86
16	A'	268	257	3.34
17	A"	3151	3015	74.03
18	A"	3132	2996	9.36
19	A"	3112	2977	12.99
20	A"	1502	1437	6.08
21	A"	1324	1267	0.00
22	A"	1282	1227	0.81
23	A"	1206	1154	2.10
24	A"	897	858	1.76
25	A"	770	737	0.95
26	A"	240	229	0.00
27	A"	134	128	3.07

Unscaled Zero Point Vibrational Energy (zpe) 21438.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 20509.7 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 CCD/cc-pVDZ

A	B	C
0.89777	0.12422	0.11639

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.131	-0.787	0.000
C2	0.000	0.729	0.000
C3	-1.468	1.173	0.000
F4	1.469	-1.152	0.000
H5	-0.347	-1.225	0.897
H6	-0.347	-1.225	-0.897
H7	0.524	1.127	-0.889
H8	0.524	1.127	0.889
H9	-1.549	2.274	0.000
H10	-2.000	0.797	-0.893
H11	-2.000	0.797	0.893

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5220	2.5296	1.3866	1.1066	1.1066	2.1469	2.1469	3.4912	2.8010	2.8010
C2	1.5220		1.5336	2.3864	2.1779	2.1779	1.1057	1.1057	2.1871	2.1913	2.1913
C3	2.5296	1.5336		3.7455	2.7950	2.7950	2.1817	2.1817	1.1033	1.1057	1.1057
F4	1.3866	2.3864	3.7455		2.0263	2.0263	2.6221	2.6221	4.5648	4.0773	4.0773
H5	1.1066	2.1779	2.7950	2.0263		1.7946	3.0789	2.5081	3.8063	3.1662	2.6113
H6	1.1066	2.1779	2.7950	2.0263	1.7946		2.5081	3.0789	3.8063	2.6113	3.1662
H7	2.1469	1.1057	2.1817	2.6221	3.0789	2.5081		1.7771	2.5298	2.5454	3.1071
H8	2.1469	1.1057	2.1817	2.6221	2.5081	3.0789	1.7771		2.5298	3.1071	2.5454
H9	3.4912	2.1871	1.1033	4.5648	3.8063	3.8063	2.5298	2.5298		1.7840	1.7840
H10	2.8010	2.1913	1.1057	4.0773	3.1662	2.6113	2.5454	3.1071	1.7840		1.7866
H11	2.8010	2.1913	1.1057	4.0773	2.6113	3.1662	3.1071	2.5454	1.7840	1.7866

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.755		C1	C2	H7	108.539
C1	C2	H8	108.539		C2	C1	F4	110.173
C2	C1	H5	110.911		C2	C1	H6	110.911
C2	C3	H9	111.029		C2	C3	H10	111.213
C2	C3	H11	111.213		C3	C2	H7	110.453
C3	C2	H8	110.453		F4	C1	H5	108.200
F4	C1	H6	108.200		H5	C1	H6	108.353
H7	C2	H8	106.951		H9	C3	H10	107.719
H9	C3	H11	107.719		H10	C3	H11	107.780

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-217.791521
Energy at 298.15K
HF Energy	-217.126897
Nuclear repulsion energy	130.005104

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/cc-pVDZ

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	3171	3034	21.29
2	A	3153	3017	43.12
3	A	3131	2995	48.72
4	A	3118	2983	18.38
5	A	3076	2943	20.29
6	A	3070	2937	34.30
7	A	3067	2935	26.64
8	A	1522	1456	0.39
9	A	1511	1445	7.82
10	A	1497	1432	6.14
11	A	1480	1416	1.70
12	A	1449	1386	17.20
13	A	1429	1367	2.31
14	A	1388	1328	1.30
15	A	1312	1255	1.10
16	A	1287	1232	1.55
17	A	1191	1140	2.01
18	A	1149	1099	39.47
19	A	1128	1079	23.04
20	A	1003	960	31.97
21	A	927	886	2.14
22	A	899	860	4.30
23	A	777	744	0.45
24	A	484	463	3.97
25	A	319	306	1.05
26	A	232	222	1.99
27	A	146	140	2.38

Unscaled Zero Point Vibrational Energy (zpe) 21456.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 20527.8 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/cc-pVDZ

A	B	C
0.47612	0.17128	0.14363

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.806	0.512	0.294
C2	-0.595	0.668	-0.280
C3	-1.522	-0.487	0.119
F4	1.380	-0.665	-0.172
H5	1.460	1.352	-0.004
H6	0.779	0.460	1.400
H7	-0.516	0.730	-1.382
H8	-1.004	1.635	0.070
H9	-2.522	-0.371	-0.335
H10	-1.099	-1.450	-0.213
H11	-1.649	-0.531	1.216

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5223	2.5400	1.3900	1.1052	1.1067	2.1463	2.1421	3.5007	2.7816	2.8224
C2	1.5223		1.5335	2.3846	2.1829	2.1795	1.1062	1.1071	2.1902	2.1776	2.1878
C3	2.5400	1.5335		2.9221	3.5055	2.7985	2.1777	2.1849	1.1037	1.1032	1.1059
F4	1.3900	2.3846	2.9221		2.0254	2.0243	2.6463	3.3212	3.9161	2.6002	3.3345
H5	1.1052	2.1829	3.5055	2.0254		1.7975	2.4877	2.4808	4.3513	3.8000	3.8339
H6	1.1067	2.1795	2.7985	2.0243	1.7975		3.0798	2.5154	3.8202	3.1263	2.6283
H7	2.1463	1.1062	2.1777	2.6463	2.4877	3.0798		1.7786	2.5160	2.5405	3.1018
H8	2.1421	1.1071	2.1849	3.3212	2.4808	2.5154	1.7786		2.5487	3.0994	2.5344
H9	3.5007	2.1902	1.1037	3.9161	4.3513	3.8202	2.5160	2.5487		1.7896	1.7874
H10	2.7816	2.1776	1.1032	2.6002	3.8000	3.1263	2.5405	3.0994	1.7896		1.7864
H11	2.8224	2.1878	1.1059	3.3345	3.8339	2.6283	3.1018	2.5344	1.7874	1.7864

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.445		C1	C2	H7	108.438
C1	C2	H8	108.068		C2	C1	F4	109.843
C2	C1	H5	111.372		C2	C1	H6	111.010
C2	C3	H9	111.249		C2	C3	H10	110.284
C2	C3	H11	110.928		C3	C2	H7	110.118
C3	C2	H8	110.634		F4	C1	H5	107.985
F4	C1	H6	107.802		H5	C1	H6	108.712
H7	C2	H8	106.950		H9	C3	H10	108.362
H9	C3	H11	107.974		H10	C3	H11	107.928

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability