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

Vibrational Frequencies calculated at CCSD/daug-cc-pVDZ

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

Geometric Data calculated at CCSD/daug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD/daug-cc-pVDZ

	hartrees
Energy at 0K	-217.846835
Energy at 298.15K
HF Energy	-217.142101
Nuclear repulsion energy	129.354062

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/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	3128	3128	26.47
2	A	3119	3119	52.18
3	A	3111	3111	34.74
4	A	3084	3084	15.90
5	A	3058	3058	31.30
6	A	3038	3038	10.21
7	A	3036	3036	33.35
8	A	1507	1507	1.29
9	A	1499	1499	6.79
10	A	1488	1488	4.82
11	A	1467	1467	1.70
12	A	1421	1421	10.58
13	A	1412	1412	3.07
14	A	1374	1374	0.90
15	A	1297	1297	1.19
16	A	1268	1268	1.23
17	A	1176	1176	1.73
18	A	1123	1123	5.59
19	A	1099	1099	51.08
20	A	975	975	49.66
21	A	913	913	2.63
22	A	884	884	5.40
23	A	761	761	0.83
24	A	475	475	4.51
25	A	313	313	1.21
26	A	217	217	1.69
27	A	139	139	2.45

Unscaled Zero Point Vibrational Energy (zpe) 21191.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21191.6 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 CCSD/daug-cc-pVDZ

A	B	C
0.47573	0.16796	0.14161

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

Geometric Data calculated at CCSD/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.797	0.520	0.302
C2	-0.599	0.660	-0.289
C3	-1.535	-0.489	0.120
F4	1.405	-0.661	-0.173
H5	1.452	1.358	0.011
H6	0.767	0.444	1.403
H7	-0.515	0.716	-1.389
H8	-1.007	1.628	0.056
H9	-2.538	-0.355	-0.318
H10	-1.136	-1.458	-0.222
H11	-1.646	-0.532	1.218

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5229	2.5476	1.4111	1.1023	1.1038	2.1492	2.1312	3.5033	2.8151	2.8133
C2	1.5229		1.5369	2.4034	2.1878	2.1855	1.1041	1.1062	2.1882	2.1852	2.1878
C3	2.5476	1.5369		2.9598	3.5136	2.7955	2.1836	2.1831	1.1025	1.1018	1.1043
F4	1.4111	2.4034	2.9598		2.0279	2.0277	2.6574	3.3334	3.9576	2.6639	3.3557
H5	1.1023	2.1878	3.5136	2.0279		1.8004	2.4983	2.4740	4.3546	3.8315	3.8243
H6	1.1038	2.1855	2.7955	2.0277	1.8004		3.0839	2.5223	3.8107	3.1429	2.6093
H7	2.1492	1.1041	2.1836	2.6574	2.4983	3.0839		1.7781	2.5269	2.5438	3.1032
H8	2.1312	1.1062	2.1831	3.3334	2.4740	2.5223	1.7781		2.5335	3.1011	2.5347
H9	3.5033	2.1882	1.1025	3.9576	4.3546	3.8107	2.5269	2.5335		1.7857	1.7847
H10	2.8151	2.1852	1.1018	2.6639	3.8315	3.1429	2.5438	3.1011	1.7857		1.7859
H11	2.8133	2.1878	1.1043	3.3557	3.8243	2.6093	3.1032	2.5347	1.7847	1.7859

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.734		C1	C2	H7	108.742
C1	C2	H8	107.248		C2	C1	F4	109.940
C2	C1	H5	111.891		C2	C1	H6	111.621
C2	C3	H9	110.934		C2	C3	H10	110.738
C2	C3	H11	110.792		C3	C2	H7	110.469
C3	C2	H8	110.316		F4	C1	H5	106.929
F4	C1	H6	106.830		H5	C1	H6	109.397
H7	C2	H8	107.122		H9	C3	H10	108.213
H9	C3	H11	107.948		H10	C3	H11	108.103

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability