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

Energy calculated at CID/6-311+G(3df,2p)

	hartrees
Energy at 0K	-217.885988
Energy at 298.15K	-217.893962
HF Energy	-217.193832
Nuclear repulsion energy	129.169739

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 CID/6-311+G(3df,2p)

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'	3227	2981	27.32
2	A'	3160	2920	60.19
3	A'	3154	2915	0.37
4	A'	3141	2902	15.82
5	A'	1597	1476	4.22
6	A'	1582	1462	5.00
7	A'	1566	1447	0.54
8	A'	1511	1396	14.30
9	A'	1489	1375	2.55
10	A'	1403	1297	1.14
11	A'	1195	1104	3.35
12	A'	1147	1060	119.27
13	A'	1093	1010	9.75
14	A'	944	872	7.07
15	A'	473	437	6.68
16	A'	280	259	3.70
17	A"	3225	2980	77.77
18	A"	3206	2963	0.01
19	A"	3189	2946	1.04
20	A"	1573	1454	6.78
21	A"	1383	1277	0.01
22	A"	1338	1237	1.03
23	A"	1257	1161	1.51
24	A"	935	864	1.16
25	A"	794	733	1.44
26	A"	240	222	0.01
27	A"	137	126	3.66

Unscaled Zero Point Vibrational Energy (zpe) 22118.0 cm^-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 20437.0 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 CID/6-311+G(3df,2p)

A	B	C
0.92265	0.12713	0.11907

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

Geometric Data calculated at CID/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.132	-0.775	0.000
C2	0.000	0.726	0.000
C3	-1.459	1.151	0.000
F4	1.455	-1.135	0.000
H5	-0.326	-1.210	0.882
H6	-0.326	-1.210	-0.882
H7	0.509	1.120	-0.872
H8	0.509	1.120	0.872
H9	-1.546	2.230	0.000
H10	-1.977	0.778	-0.876
H11	-1.977	0.778	0.876

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5064	2.4980	1.3716	1.0844	1.0844	2.1201	2.1201	3.4415	2.7618	2.7618
C2	1.5064		1.5195	2.3623	2.1518	2.1518	1.0843	1.0843	2.1571	2.1631	2.1631
C3	2.4980	1.5195		3.7040	2.7633	2.7633	2.1526	2.1526	1.0820	1.0842	1.0842
F4	1.3716	2.3623	3.7040		1.9888	1.9888	2.5968	2.5968	4.5091	4.0262	4.0262
H5	1.0844	2.1518	2.7633	1.9888		1.7632	3.0337	2.4752	3.7547	3.1256	2.5845
H6	1.0844	2.1518	2.7633	1.9888	1.7632		2.4752	3.0337	3.7547	2.5845	3.1256
H7	2.1201	1.0843	2.1526	2.5968	3.0337	2.4752		1.7449	2.4931	2.5093	3.0585
H8	2.1201	1.0843	2.1526	2.5968	2.4752	3.0337	1.7449		2.4931	3.0585	2.5093
H9	3.4415	2.1571	1.0820	4.5091	3.7547	3.7547	2.4931	2.4931		1.7492	1.7492
H10	2.7618	2.1631	1.0842	4.0262	3.1256	2.5845	2.5093	3.0585	1.7492		1.7523
H11	2.7618	2.1631	1.0842	4.0262	2.5845	3.1256	3.0585	2.5093	1.7492	1.7523

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.287		C1	C2	H7	108.745
C1	C2	H8	108.745		C2	C1	F4	110.245
C2	C1	H5	111.265		C2	C1	H6	111.265
C2	C3	H9	110.904		C2	C3	H10	111.262
C2	C3	H11	111.262		C3	C2	H7	110.402
C3	C2	H8	110.402		F4	C1	H5	107.574
F4	C1	H6	107.574		H5	C1	H6	108.772
H7	C2	H8	107.143		H9	C3	H10	107.710
H9	C3	H11	107.710		H10	C3	H11	107.828

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-311+G(3df,2p)

	hartrees
Energy at 0K	-217.886192
Energy at 298.15K
HF Energy	-217.193850
Nuclear repulsion energy	131.481223

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 CID/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at CID/6-311+G(3df,2p)

A	B	C
0.49504	0.17218	0.14568

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

Geometric Data calculated at CID/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.794	0.500	0.300
C2	-0.586	0.652	-0.283
C3	-1.522	-0.476	0.117
F4	1.383	-0.648	-0.173
H5	1.435	1.329	0.025
H6	0.760	0.423	1.381
H7	-0.503	0.707	-1.363
H8	-0.981	1.606	0.053
H9	-2.505	-0.336	-0.314
H10	-1.140	-1.431	-0.219
H11	-1.635	-0.521	1.195

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5063	2.5200	1.3739	1.0832	1.0845	2.1190	2.1065	3.4583	2.7821	2.7829
C2	1.5063		1.5189	2.3622	2.1537	2.1528	1.0848	1.0862	2.1580	2.1562	2.1584
C3	2.5200	1.5189		2.9247	3.4653	2.7590	2.1517	2.1522	1.0826	1.0820	1.0844
F4	1.3739	2.3622	2.9247		1.9874	1.9871	2.6093	3.2745	3.9032	2.6427	3.3161
H5	1.0832	2.1537	3.4653	1.9874		1.7652	2.4631	2.4319	4.2904	3.7827	3.7702
H6	1.0845	2.1528	2.7590	1.9871	1.7652		3.0342	2.4896	3.7563	3.0995	2.5810
H7	2.1190	1.0848	2.1517	2.6093	2.4631	3.0342		1.7443	2.4894	2.5076	3.0551
H8	2.1065	1.0862	2.1522	3.2745	2.4319	2.4896	1.7443		2.4956	3.0536	2.5014
H9	3.4583	2.1580	1.0826	3.9032	4.2904	3.7563	2.4894	2.4956		1.7524	1.7517
H10	2.7821	2.1562	1.0820	2.6427	3.7827	3.0995	2.5076	3.0536	1.7524		1.7523
H11	2.7829	2.1584	1.0844	3.3161	3.7702	2.5810	3.0551	2.5014	1.7517	1.7523

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.818		C1	C2	H7	108.640
C1	C2	H8	107.587		C2	C1	F4	110.116
C2	C1	H5	111.504		C2	C1	H6	111.353
C2	C3	H9	110.988		C2	C3	H10	110.877
C2	C3	H11	110.915		C3	C2	H7	110.352
C3	C2	H8	110.308		F4	C1	H5	107.378
F4	C1	H6	107.274		H5	C1	H6	109.044
H7	C2	H8	106.922		H9	C3	H10	108.101
H9	C3	H11	107.867		H10	C3	H11	107.965

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability