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

Vibrational Frequencies calculated at CCSD=FULL/daug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCSD=FULL/daug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD=FULL/daug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD=FULL/daug-cc-pVDZ

	hartrees
Energy at 0K	-217.857921
Energy at 298.15K
HF Energy	-217.142299
Nuclear repulsion energy	129.482737

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 CCSD=FULL/daug-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	3133	3133	26.08
2	A	3124	3124	52.61
3	A	3116	3116	33.58
4	A	3090	3090	15.63
5	A	3063	3063	31.62
6	A	3042	3042	10.11
7	A	3040	3040	33.24
8	A	1510	1510	1.34
9	A	1501	1501	6.90
10	A	1490	1490	4.93
11	A	1469	1469	1.72
12	A	1423	1423	10.60
13	A	1414	1414	3.11
14	A	1376	1376	0.81
15	A	1299	1299	1.22
16	A	1270	1270	1.25
17	A	1177	1177	1.71
18	A	1124	1124	5.86
19	A	1101	1101	51.58
20	A	977	977	49.02
21	A	914	914	2.58
22	A	885	885	5.32
23	A	762	762	0.80
24	A	476	476	4.48
25	A	314	314	1.21
26	A	218	218	1.69
27	A	139	139	2.43

Unscaled Zero Point Vibrational Energy (zpe) 21223.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21223.2 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 CCSD=FULL/daug-cc-pVDZ

A	B	C
0.47651	0.16834	0.14191

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

Geometric Data calculated at CCSD=FULL/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.796	0.520	0.302
C2	-0.599	0.659	-0.289
C3	-1.533	-0.489	0.120
F4	1.404	-0.660	-0.173
H5	1.450	1.357	0.011
H6	0.766	0.444	1.402
H7	-0.515	0.716	-1.387
H8	-1.006	1.627	0.057
H9	-2.535	-0.356	-0.317
H10	-1.134	-1.456	-0.223
H11	-1.643	-0.532	1.217

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5215	2.5447	1.4096	1.1014	1.1029	2.1472	2.1292	3.4999	2.8118	2.8099
C2	1.5215		1.5355	2.4012	2.1856	2.1832	1.1031	1.1052	2.1865	2.1832	2.1858
C3	2.5447	1.5355		2.9562	3.5099	2.7922	2.1816	2.1812	1.1015	1.1008	1.1033
F4	1.4096	2.4012	2.9562		2.0262	2.0260	2.6552	3.3303	3.9534	2.6603	3.3513
H5	1.1014	2.1856	3.5099	2.0262		1.7987	2.4960	2.4718	4.3506	3.8274	3.8201
H6	1.1029	2.1832	2.7922	2.0260	1.7987		3.0809	2.5192	3.8065	3.1395	2.6057
H7	2.1472	1.1031	2.1816	2.6552	2.4960	3.0809		1.7768	2.5251	2.5413	3.1004
H8	2.1292	1.1052	2.1812	3.3303	2.4718	2.5192	1.7768		2.5316	3.0982	2.5324
H9	3.4999	2.1865	1.1015	3.9534	4.3506	3.8065	2.5251	2.5316		1.7840	1.7831
H10	2.8118	2.1832	1.1008	2.6603	3.8274	3.1395	2.5413	3.0982	1.7840		1.7843
H11	2.8099	2.1858	1.1033	3.3513	3.8201	2.6057	3.1004	2.5324	1.7831	1.7843

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.699		C1	C2	H7	108.747
C1	C2	H8	107.254		C2	C1	F4	109.954
C2	C1	H5	111.881		C2	C1	H6	111.593
C2	C3	H9	110.953		C2	C3	H10	110.733
C2	C3	H11	110.789		C3	C2	H7	110.470
C3	C2	H8	110.318		F4	C1	H5	106.951
F4	C1	H6	106.856		H5	C1	H6	109.378
H7	C2	H8	107.147		H9	C3	H10	108.206
H9	C3	H11	107.945		H10	C3	H11	108.101

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability