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	-216.368457
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	2978	26.06
2	A'	3050	2932	21.77
3	A'	3030	2912	31.23
4	A'	3024	2906	10.82
5	A'	1604	1542	0.78
6	A'	1582	1520	5.56
7	A'	1572	1511	1.91
8	A'	1485	1427	14.73
9	A'	1466	1409	5.21
10	A'	1380	1326	0.37
11	A'	1155	1110	1.00
12	A'	1072	1030	43.07
13	A'	1009	970	1.98
14	A'	898	863	10.84
15	A'	437	420	4.54
16	A'	259	249	4.73
17	A"	3103	2982	65.43
18	A"	3075	2956	0.24
19	A"	3061	2941	22.11
20	A"	1581	1520	8.12
21	A"	1369	1316	0.66
22	A"	1311	1260	0.01
23	A"	1226	1178	0.78
24	A"	942	906	2.21
25	A"	792	761	2.11
26	A"	240	231	0.00
27	A"	140	134	3.57

Unscaled Zero Point Vibrational Energy (zpe) 21479.1 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 20643.6 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	3003	17.80
2	A	3099	2978	49.55
3	A	3083	2963	16.94
4	A	3073	2953	33.87
5	A	3043	2925	8.75
6	A	3034	2916	22.59
7	A	3032	2914	28.73
8	A	1599	1536	0.94
9	A	1591	1530	6.11
10	A	1574	1513	6.77
11	A	1558	1497	2.55
12	A	1477	1420	8.74
13	A	1456	1400	9.73
14	A	1427	1371	0.45
15	A	1347	1295	0.46
16	A	1299	1248	0.37
17	A	1211	1164	1.16
18	A	1149	1104	7.62
19	A	1071	1030	23.81
20	A	1001	962	17.99
21	A	954	917	6.55
22	A	860	826	3.36
23	A	795	764	1.08
24	A	484	465	2.59
25	A	313	301	2.27
26	A	247	237	3.44
27	A	156	150	3.05

Unscaled Zero Point Vibrational Energy (zpe) 21527.6 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 20690.2 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/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