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

Energy calculated at CCSD/TZVP

	hartrees
Energy at 0K	-217.899109
Energy at 298.15K	-217.906979
HF Energy	-217.196379
Nuclear repulsion energy	128.080817

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/TZVP

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'	3147	3003	31.71
2	A'	3085	2944	50.60
3	A'	3078	2938	14.46
4	A'	3063	2923	18.07
5	A'	1555	1484	2.31
6	A'	1536	1466	4.88
7	A'	1520	1451	0.44
8	A'	1479	1412	17.74
9	A'	1452	1386	1.53
10	A'	1369	1307	1.73
11	A'	1165	1111	1.91
12	A'	1098	1048	93.41
13	A'	1057	1009	21.43
14	A'	918	877	6.69
15	A'	457	437	6.08
16	A'	273	261	4.26
17	A"	3147	3004	89.11
18	A"	3127	2985	0.03
19	A"	3113	2971	4.00
20	A"	1526	1457	6.03
21	A"	1342	1280	0.02
22	A"	1302	1243	0.55
23	A"	1228	1172	2.00
24	A"	918	876	1.31
25	A"	782	747	0.39
26	A"	229	218	0.04
27	A"	123	117	3.73

Unscaled Zero Point Vibrational Energy (zpe) 21543.9 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 20561.5 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/TZVP

A	B	C
0.91008	0.12496	0.11710

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

Geometric Data calculated at CCSD/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.127	-0.777	0.000
C2	0.000	0.732	0.000
C3	-1.466	1.164	0.000
F4	1.467	-1.151	0.000
H5	-0.336	-1.212	0.890
H6	-0.336	-1.212	-0.890
H7	0.512	1.126	-0.881
H8	0.512	1.126	0.881
H9	-1.551	2.252	0.000
H10	-1.987	0.788	-0.884
H11	-1.987	0.788	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5145	2.5113	1.3916	1.0929	1.0929	2.1323	2.1323	3.4625	2.7750	2.7750
C2	1.5145		1.5284	2.3873	2.1637	2.1637	1.0926	1.0926	2.1712	2.1756	2.1756
C3	2.5113	1.5284		3.7371	2.7774	2.7774	2.1658	2.1658	1.0908	1.0929	1.0929
F4	1.3916	2.3873	3.7371		2.0116	2.0116	2.6219	2.6219	4.5485	4.0590	4.0590
H5	1.0929	2.1637	2.7774	2.0116		1.7795	3.0527	2.4866	3.7766	3.1418	2.5934
H6	1.0929	2.1637	2.7774	2.0116	1.7795		2.4866	3.0527	3.7766	2.5934	3.1418
H7	2.1323	1.0926	2.1658	2.6219	3.0527	2.4866		1.7621	2.5097	2.5221	3.0783
H8	2.1323	1.0926	2.1658	2.6219	2.4866	3.0527	1.7621		2.5097	3.0783	2.5221
H9	3.4625	2.1712	1.0908	4.5485	3.7766	3.7766	2.5097	2.5097		1.7649	1.7649
H10	2.7750	2.1756	1.0929	4.0590	3.1418	2.5934	2.5221	3.0783	1.7649		1.7677
H11	2.7750	2.1756	1.0929	4.0590	2.5934	3.1418	3.0783	2.5221	1.7649	1.7677

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.238		C1	C2	H7	108.667
C1	C2	H8	108.667		C2	C1	F4	110.398
C2	C1	H5	111.138		C2	C1	H6	111.138
C2	C3	H9	110.875		C2	C3	H10	111.102
C2	C3	H11	111.102		C3	C2	H7	110.339
C3	C2	H8	110.339		F4	C1	H5	107.515
F4	C1	H6	107.515		H5	C1	H6	108.996
H7	C2	H8	107.488		H9	C3	H10	107.839
H9	C3	H11	107.839		H10	C3	H11	107.938

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD/TZVP

	hartrees
Energy at 0K	-217.899484
Energy at 298.15K
HF Energy	-217.196452
Nuclear repulsion energy	130.396226

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/TZVP

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	3156	3012	27.85
2	A	3141	2998	66.20
3	A	3135	2992	28.52
4	A	3111	2969	15.20
5	A	3082	2941	32.79
6	A	3068	2928	11.69
7	A	3066	2926	30.93
8	A	1548	1477	0.82
9	A	1533	1463	7.14
10	A	1521	1452	7.02
11	A	1502	1433	2.15
12	A	1471	1404	13.71
13	A	1452	1386	3.68
14	A	1414	1350	0.90
15	A	1327	1266	1.10
16	A	1308	1249	1.10
17	A	1209	1154	1.99
18	A	1152	1099	15.15
19	A	1115	1064	46.02
20	A	1001	956	43.08
21	A	941	898	2.92
22	A	892	851	4.23
23	A	784	748	0.89
24	A	489	467	4.94
25	A	322	307	0.96
26	A	227	217	1.74
27	A	141	134	2.61

Unscaled Zero Point Vibrational Energy (zpe) 21552.8 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 20570.0 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 CCSD/TZVP

A	B	C
0.48491	0.17007	0.14341

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

Geometric Data calculated at CCSD/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.796	0.513	0.297
C2	-0.595	0.656	-0.284
C3	-1.528	-0.485	0.118
F4	1.396	-0.656	-0.170
H5	1.439	1.346	0.006
H6	0.765	0.447	1.388
H7	-0.515	0.714	-1.373
H8	-0.996	1.614	0.063
H9	-2.523	-0.342	-0.308
H10	-1.141	-1.442	-0.232
H11	-1.630	-0.536	1.205

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5145	2.5353	1.3941	1.0918	1.0932	2.1325	2.1163	3.4800	2.8029	2.7951
C2	1.5145		1.5271	2.3866	2.1674	2.1654	1.0932	1.0949	2.1705	2.1685	2.1704
C3	2.5353	1.5271		2.9426	3.4878	2.7814	2.1649	2.1653	1.0915	1.0906	1.0932
F4	1.3941	2.3866	2.9426		2.0099	2.0102	2.6407	3.3053	3.9332	2.6566	3.3259
H5	1.0918	2.1674	3.4878	2.0099		1.7812	2.4731	2.4503	4.3175	3.8063	3.7949
H6	1.0932	2.1654	2.7814	2.0102	1.7812		3.0546	2.4937	3.7822	3.1347	2.5954
H7	2.1325	1.0932	2.1649	2.6407	2.4731	3.0546		1.7610	2.5064	2.5190	3.0749
H8	2.1163	1.0949	2.1653	3.3053	2.4503	2.4937	1.7610		2.5084	3.0736	2.5160
H9	3.4800	2.1705	1.0915	3.9332	4.3175	3.7822	2.5064	2.5084		1.7678	1.7673
H10	2.8029	2.1685	1.0906	2.6566	3.8063	3.1347	2.5190	3.0736	1.7678		1.7681
H11	2.7951	2.1704	1.0932	3.3259	3.7949	2.5954	3.0749	2.5160	1.7673	1.7681

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.929		C1	C2	H7	108.645
C1	C2	H8	107.295		C2	C1	F4	110.206
C2	C1	H5	111.499		C2	C1	H6	111.245
C2	C3	H9	110.874		C2	C3	H10	110.770
C2	C3	H11	110.760		C3	C2	H7	110.325
C3	C2	H8	110.258		F4	C1	H5	107.281
F4	C1	H6	107.222		H5	C1	H6	109.217
H7	C2	H8	107.179		H9	C3	H10	108.221
H9	C3	H11	107.988		H10	C3	H11	108.118

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability