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

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-216.360599
Energy at 298.15K	-216.368467
HF Energy	-215.927470
Nuclear repulsion energy	126.155404

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/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'	3098	3003	26.06
2	A'	3050	2956	21.77
3	A'	3030	2936	31.23
4	A'	3024	2931	10.82
5	A'	1604	1555	0.78
6	A'	1582	1533	5.56
7	A'	1572	1523	1.90
8	A'	1485	1439	14.73
9	A'	1466	1421	5.21
10	A'	1380	1337	0.37
11	A'	1155	1119	1.00
12	A'	1072	1039	43.07
13	A'	1009	978	1.98
14	A'	898	870	10.84
15	A'	437	424	4.54
16	A'	259	251	4.73
17	A"	3103	3007	65.43
18	A"	3075	2981	0.24
19	A"	3061	2966	22.11
20	A"	1581	1532	8.12
21	A"	1369	1327	0.66
22	A"	1311	1271	0.01
23	A"	1226	1188	0.78
24	A"	942	913	2.21
25	A"	792	768	2.11
26	A"	240	233	0.00
27	A"	140	135	3.57

Unscaled Zero Point Vibrational Energy (zpe) 21479.1 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 20817.6 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 QCISD/3-21G

A	B	C
0.88164	0.12133	0.11355

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

Geometric Data calculated at QCISD/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.115	-0.795	0.000
C2	0.000	0.738	0.000
C3	-1.487	1.184	0.000
F4	1.500	-1.163	0.000
H5	-0.367	-1.216	0.894
H6	-0.367	-1.216	-0.894
H7	0.518	1.127	-0.888
H8	0.518	1.127	0.888
H9	-1.562	2.280	0.000
H10	-2.006	0.803	-0.892
H11	-2.006	0.803	0.892

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5371	2.5468	1.4328	1.0994	1.0994	2.1554	2.1554	3.5032	2.8017	2.8017
C2	1.5371		1.5526	2.4215	2.1794	2.1794	1.0991	1.0991	2.1955	2.1962	2.1962
C3	2.5468	1.5526		3.7992	2.7954	2.7954	2.1933	2.1933	1.0983	1.1003	1.1003
F4	1.4328	2.4215	3.7992		2.0707	2.0707	2.6456	2.6456	4.6082	4.1174	4.1174
H5	1.0994	2.1794	2.7954	2.0707		1.7880	3.0736	2.5046	3.8012	3.1546	2.6002
H6	1.0994	2.1794	2.7954	2.0707	1.7880		2.5046	3.0736	3.8012	2.6002	3.1546
H7	2.1554	1.0991	2.1933	2.6456	3.0736	2.5046		1.7752	2.5386	2.5444	3.1051
H8	2.1554	1.0991	2.1933	2.6456	2.5046	3.0736	1.7752		2.5386	3.1051	2.5444
H9	3.5032	2.1955	1.0983	4.6082	3.8012	3.8012	2.5386	2.5386		1.7817	1.7817
H10	2.8017	2.1962	1.1003	4.1174	3.1546	2.6002	2.5444	3.1051	1.7817		1.7843
H11	2.8017	2.1962	1.1003	4.1174	2.6002	3.1546	3.1051	2.5444	1.7817	1.7843

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.030		C1	C2	H7	108.552
C1	C2	H8	108.552		C2	C1	F4	109.192
C2	C1	H5	110.397		C2	C1	H6	110.397
C2	C3	H9	110.659		C2	C3	H10	110.598
C2	C3	H11	110.598		C3	C2	H7	110.446
C3	C2	H8	110.446		F4	C1	H5	109.009
F4	C1	H6	109.009		H5	C1	H6	108.805
H7	C2	H8	107.722		H9	C3	H10	108.268
H9	C3	H11	108.268		H10	C3	H11	108.362

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-216.361739
Energy at 298.15K
HF Energy	-215.928246
Nuclear repulsion energy	129.302296

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/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	3125	3029	17.80
2	A	3099	3003	49.55
3	A	3083	2988	16.94
4	A	3073	2978	33.87
5	A	3043	2950	8.75
6	A	3034	2940	22.59
7	A	3032	2938	28.73
8	A	1599	1549	0.94
9	A	1591	1542	6.11
10	A	1574	1525	6.77
11	A	1558	1510	2.55
12	A	1477	1432	8.74
13	A	1456	1412	9.73
14	A	1427	1383	0.45
15	A	1347	1306	0.46
16	A	1299	1259	0.37
17	A	1211	1174	1.16
18	A	1149	1114	7.62
19	A	1071	1038	23.81
20	A	1001	970	17.99
21	A	954	925	6.55
22	A	860	833	3.36
23	A	795	770	1.08
24	A	484	469	2.59
25	A	313	303	2.27
26	A	247	239	3.44
27	A	156	151	3.05

Unscaled Zero Point Vibrational Energy (zpe) 21527.6 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 20864.6 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 QCISD/3-21G

A	B	C
0.44447	0.17742	0.14430

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

Geometric Data calculated at QCISD/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.811	0.555	0.284
C2	-0.615	0.704	-0.276
C3	-1.482	-0.520	0.125
F4	1.346	-0.700	-0.168
H5	1.467	1.365	-0.064
H6	0.793	0.551	1.383
H7	-0.557	0.773	-1.372
H8	-1.050	1.640	0.102
H9	-2.467	-0.487	-0.360
H10	-0.955	-1.431	-0.183
H11	-1.626	-0.550	1.215

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5387	2.5375	1.4371	1.0986	1.0992	2.1587	2.1619	3.4992	2.6985	2.8332
C2	1.5387		1.5531	2.4137	2.1940	2.1806	1.0996	1.0996	2.2039	2.1645	2.1952
C3	2.5375	1.5531		2.8484	3.5049	2.8114	2.1832	2.2032	1.0982	1.0966	1.1003
F4	1.4371	2.4137	2.8484		2.0709	2.0678	2.6902	3.3600	3.8235	2.4141	3.2813
H5	1.0986	2.1940	3.5049	2.0709		1.7917	2.4815	2.5375	4.3579	3.7011	3.8559
H6	1.0992	2.1806	2.8114	2.0678	1.7917		3.0756	2.4943	3.8390	3.0716	2.6627
H7	2.1587	1.0996	2.1832	2.6902	2.4815	3.0756		1.7805	2.5018	2.5356	3.0959
H8	2.1619	1.0996	2.2032	3.3600	2.5375	2.4943	1.7805		2.5971	3.0863	2.5231
H9	3.4992	2.2039	1.0982	3.8235	4.3579	3.8390	2.5018	2.5971		1.7917	1.7863
H10	2.6985	2.1645	1.0966	2.4141	3.7011	3.0716	2.5356	3.0863	1.7917		1.7838
H11	2.8332	2.1952	1.1003	3.2813	3.8559	2.6627	3.0959	2.5231	1.7863	1.7838

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.312		C1	C2	H7	108.666
C1	C2	H8	108.922		C2	C1	F4	108.361
C2	C1	H5	111.503		C2	C1	H6	110.406
C2	C3	H9	111.297		C2	C3	H10	108.319
C2	C3	H11	110.492		C3	C2	H7	109.593
C3	C2	H8	111.167		F4	C1	H5	108.783
F4	C1	H6	108.501		H5	C1	H6	109.219
H7	C2	H8	108.117		H9	C3	H10	109.434
H9	C3	H11	108.684		H10	C3	H11	108.569

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability