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

Energy calculated at QCISD/cc-pVTZ

	hartrees
Energy at 0K	-218.016674
Energy at 298.15K	-218.024541
HF Energy	-217.197489
Nuclear repulsion energy	128.373096

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/cc-pVTZ

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'	3134	2994	27.55
2	A'	3070	2933	37.65
3	A'	3060	2924	27.44
4	A'	3051	2915	13.89
5	A'	1544	1475	2.65
6	A'	1529	1461	4.43
7	A'	1513	1446	0.36
8	A'	1459	1394	13.99
9	A'	1433	1370	1.94
10	A'	1353	1293	0.73
11	A'	1158	1106	1.83
12	A'	1107	1058	97.36
13	A'	1061	1014	11.67
14	A'	914	873	6.94
15	A'	458	437	5.88
16	A'	268	257	3.35
17	A"	3130	2990	79.70
18	A"	3110	2972	0.58
19	A"	3095	2957	4.49
20	A"	1521	1453	6.28
21	A"	1338	1278	0.00
22	A"	1293	1235	0.67
23	A"	1214	1160	1.64
24	A"	905	865	1.34
25	A"	771	737	1.13
26	A"	227	217	0.02
27	A"	130	124	3.11

Unscaled Zero Point Vibrational Energy (zpe) 21422.3 cm^-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 20469.0 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 QCISD/cc-pVTZ

A	B	C
0.91156	0.12567	0.11771

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

Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.130	-0.777	0.000
C2	0.000	0.730	0.000
C3	-1.466	1.157	0.000
F4	1.465	-1.144	0.000
H5	-0.335	-1.211	0.887
H6	-0.335	-1.211	-0.887
H7	0.512	1.127	-0.878
H8	0.512	1.127	0.878
H9	-1.557	2.242	0.000
H10	-1.986	0.779	-0.882
H11	-1.986	0.779	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5126	2.5068	1.3848	1.0918	1.0918	2.1308	2.1308	3.4583	2.7705	2.7705
C2	1.5126		1.5263	2.3790	2.1606	2.1606	1.0913	1.0913	2.1704	2.1737	2.1737
C3	2.5068	1.5263		3.7260	2.7695	2.7695	2.1644	2.1644	1.0892	1.0915	1.0915
F4	1.3848	2.3790	3.7260		2.0084	2.0084	2.6144	2.6144	4.5388	4.0482	4.0482
H5	1.0918	2.1606	2.7695	2.0084		1.7742	3.0495	2.4867	3.7688	3.1326	2.5855
H6	1.0918	2.1606	2.7695	2.0084	1.7742		2.4867	3.0495	3.7688	2.5855	3.1326
H7	2.1308	1.0913	2.1644	2.6144	3.0495	2.4867		1.7564	2.5098	2.5228	3.0760
H8	2.1308	1.0913	2.1644	2.6144	2.4867	3.0495	1.7564		2.5098	3.0760	2.5228
H9	3.4583	2.1704	1.0892	4.5388	3.7688	3.7688	2.5098	2.5098		1.7614	1.7614
H10	2.7705	2.1737	1.0915	4.0482	3.1326	2.5855	2.5228	3.0760	1.7614		1.7633
H11	2.7705	2.1737	1.0915	4.0482	2.5855	3.1326	3.0760	2.5228	1.7614	1.7633

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.154		C1	C2	H7	108.757
C1	C2	H8	108.757		C2	C1	F4	110.307
C2	C1	H5	111.079		C2	C1	H6	111.079
C2	C3	H9	111.056		C2	C3	H10	111.183
C2	C3	H11	111.183		C3	C2	H7	110.447
C3	C2	H8	110.447		F4	C1	H5	107.788
F4	C1	H6	107.788		H5	C1	H6	108.678
H7	C2	H8	107.169		H9	C3	H10	107.749
H9	C3	H11	107.749		H10	C3	H11	107.755

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/cc-pVTZ

	hartrees
Energy at 0K	-218.017081
Energy at 298.15K
HF Energy	-217.197579
Nuclear repulsion energy	130.728600

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/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at QCISD/cc-pVTZ

A	B	C
0.48627	0.17121	0.14449

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

Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.795	0.508	0.301
C2	-0.592	0.657	-0.286
C3	-1.523	-0.482	0.118
F4	1.389	-0.653	-0.173
H5	1.438	1.344	0.023
H6	0.756	0.434	1.390
H7	-0.506	0.709	-1.373
H8	-0.995	1.616	0.049
H9	-2.510	-0.361	-0.327
H10	-1.119	-1.441	-0.205
H11	-1.646	-0.517	1.203

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5127	2.5267	1.3883	1.0903	1.0919	2.1293	2.1194	3.4740	2.7782	2.7964
C2	1.5127		1.5255	2.3770	2.1650	2.1619	1.0918	1.0933	2.1715	2.1645	2.1691
C3	2.5267	1.5255		2.9310	3.4797	2.7658	2.1630	2.1647	1.0898	1.0893	1.0918
F4	1.3883	2.3770	2.9310		2.0070	2.0068	2.6238	3.2984	3.9124	2.6288	3.3346
H5	1.0903	2.1650	3.4797	2.0070		1.7775	2.4758	2.4481	4.3142	3.7875	3.7899
H6	1.0919	2.1619	2.7658	2.0068	1.7775		3.0498	2.5016	3.7744	3.0945	2.5902
H7	2.1293	1.0918	2.1630	2.6238	2.4758	3.0498		1.7562	2.5009	2.5231	3.0723
H8	2.1194	1.0933	2.1647	3.2984	2.4481	2.5016	1.7562		2.5188	3.0701	2.5110
H9	3.4740	2.1715	1.0898	3.9124	4.3142	3.7744	2.5009	2.5188		1.7652	1.7641
H10	2.7782	2.1645	1.0893	2.6288	3.7875	3.0945	2.5231	3.0701	1.7652		1.7638
H11	2.7964	2.1691	1.0918	3.3346	3.7899	2.5902	3.0723	2.5110	1.7641	1.7638

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.537		C1	C2	H7	108.604
C1	C2	H8	107.747		C2	C1	F4	109.967
C2	C1	H5	111.519		C2	C1	H6	111.177
C2	C3	H9	111.172		C2	C3	H10	110.635
C2	C3	H11	110.855		C3	C2	H7	110.367
C3	C2	H8	110.414		F4	C1	H5	107.527
F4	C1	H6	107.415		H5	C1	H6	109.082
H7	C2	H8	106.974		H9	C3	H10	108.203
H9	C3	H11	107.923		H10	C3	H11	107.929

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability