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

Energy calculated at B2PLYP=FULL/6-31G*

	hartrees
Energy at 0K	-218.133807
Energy at 298.15K	-218.141675
HF Energy	-217.944900
Nuclear repulsion energy	127.913616

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 B2PLYP=FULL/6-31G*

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'	3164	3001	28.32
2	A'	3092	2932	39.98
3	A'	3081	2922	24.65
4	A'	3074	2915	22.71
5	A'	1576	1495	1.42
6	A'	1559	1479	4.77
7	A'	1545	1465	0.48
8	A'	1476	1400	19.97
9	A'	1463	1388	1.08
10	A'	1367	1297	2.82
11	A'	1165	1105	1.84
12	A'	1094	1038	83.38
13	A'	1062	1007	13.37
14	A'	921	873	8.41
15	A'	455	431	5.93
16	A'	270	256	3.25
17	A"	3155	2993	80.44
18	A"	3135	2973	10.42
19	A"	3115	2954	12.78
20	A"	1553	1473	7.02
21	A"	1348	1278	0.22
22	A"	1299	1232	0.16
23	A"	1225	1162	1.51
24	A"	917	869	1.93
25	A"	783	743	1.55
26	A"	239	227	0.00
27	A"	135	128	2.90

Unscaled Zero Point Vibrational Energy (zpe) 21633.8 cm^-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 20517.5 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 B2PLYP=FULL/6-31G*

A	B	C
0.90911	0.12460	0.11675

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

Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.788	0.000
C2	0.000	0.722	0.000
C3	-1.458	1.183	0.000
F4	1.465	-1.155	0.000
H5	-0.350	-1.223	0.889
H6	-0.350	-1.223	-0.889
H7	0.524	1.111	-0.879
H8	0.524	1.111	0.879
H9	-1.522	2.274	0.000
H10	-1.990	0.819	-0.884
H11	-1.990	0.819	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5155	2.5251	1.3935	1.0955	1.0955	2.1315	2.1315	3.4747	2.7962	2.7962
C2	1.5155		1.5287	2.3810	2.1673	2.1673	1.0946	1.0946	2.1733	2.1799	2.1799
C3	2.5251	1.5287		3.7424	2.7940	2.7940	2.1687	2.1687	1.0925	1.0944	1.0944
F4	1.3935	2.3810	3.7424		2.0219	2.0219	2.6063	2.6063	4.5470	4.0759	4.0759
H5	1.0955	2.1673	2.7940	2.0219		1.7776	3.0557	2.4922	3.7936	3.1627	2.6191
H6	1.0955	2.1673	2.7940	2.0219	1.7776		2.4922	3.0557	3.7936	2.6191	3.1627
H7	2.1315	1.0946	2.1687	2.6063	3.0557	2.4922		1.7585	2.5119	2.5307	3.0844
H8	2.1315	1.0946	2.1687	2.6063	2.4922	3.0557	1.7585		2.5119	3.0844	2.5307
H9	3.4747	2.1733	1.0925	4.5470	3.7936	3.7936	2.5119	2.5119		1.7655	1.7655
H10	2.7962	2.1799	1.0944	4.0759	3.1627	2.6191	2.5307	3.0844	1.7655		1.7679
H11	2.7962	2.1799	1.0944	4.0759	2.6191	3.1627	3.0844	2.5307	1.7655	1.7679

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.090		C1	C2	H7	108.419
C1	C2	H8	108.419		C2	C1	F4	109.794
C2	C1	H5	111.195		C2	C1	H6	111.195
C2	C3	H9	110.928		C2	C3	H10	111.331
C2	C3	H11	111.331		C3	C2	H7	110.429
C3	C2	H8	110.429		F4	C1	H5	108.048
F4	C1	H6	108.048		H5	C1	H6	108.449
H7	C2	H8	106.883		H9	C3	H10	107.667
H9	C3	H11	107.667		H10	C3	H11	107.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/6-31G*

	hartrees
Energy at 0K	-218.134557
Energy at 298.15K
HF Energy	-217.945418
Nuclear repulsion energy	130.495314

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 B2PLYP=FULL/6-31G*

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	3177	3013	23.62
2	A	3157	2994	46.29
3	A	3134	2972	55.77
4	A	3119	2958	18.12
5	A	3086	2926	14.97
6	A	3082	2923	41.38
7	A	3076	2917	23.51
8	A	1570	1489	0.38
9	A	1561	1480	7.21
10	A	1547	1467	6.36
11	A	1530	1451	1.63
12	A	1472	1396	13.88
13	A	1455	1380	8.29
14	A	1419	1346	1.01
15	A	1334	1266	0.78
16	A	1299	1232	0.74
17	A	1210	1148	1.74
18	A	1151	1091	11.37
19	A	1111	1054	41.12
20	A	1006	954	40.41
21	A	944	896	3.65
22	A	896	850	3.68
23	A	790	749	0.48
24	A	488	463	3.40
25	A	321	305	1.25
26	A	231	219	2.00
27	A	149	141	2.30

Unscaled Zero Point Vibrational Energy (zpe) 21656.4 cm^-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 20539.0 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 B2PLYP=FULL/6-31G*

A	B	C
0.47713	0.17303	0.14461

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

Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.801	0.520	0.292
C2	-0.595	0.666	-0.279
C3	-1.513	-0.488	0.119
F4	1.374	-0.667	-0.170
H5	1.451	1.346	-0.014
H6	0.780	0.474	1.386
H7	-0.518	0.727	-1.370
H8	-1.006	1.623	0.065
H9	-2.504	-0.378	-0.329
H10	-1.091	-1.439	-0.211
H11	-1.639	-0.533	1.206

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5156	2.5305	1.3966	1.0945	1.0955	2.1322	2.1293	3.4810	2.7698	2.8103
C2	1.5156		1.5275	2.3805	2.1718	2.1677	1.0951	1.0965	2.1765	2.1637	2.1754
C3	2.5305	1.5275		2.9077	3.4880	2.7909	2.1638	2.1714	1.0928	1.0918	1.0946
F4	1.3966	2.3805	2.9077		2.0209	2.0197	2.6392	3.3111	3.8924	2.5838	3.3147
H5	1.0945	2.1718	3.4880	2.0209		1.7805	2.4697	2.4731	4.3256	3.7758	3.8162
H6	1.0955	2.1677	2.7909	2.0197	1.7805		3.0568	2.5005	3.8014	3.1165	2.6260
H7	2.1322	1.0951	2.1638	2.6392	2.4697	3.0568		1.7599	2.4993	2.5222	3.0783
H8	2.1293	1.0965	2.1714	3.3111	2.4731	2.5005	1.7599		2.5303	3.0752	2.5203
H9	3.4810	2.1765	1.0928	3.8924	4.3256	3.8014	2.4993	2.5303		1.7708	1.7687
H10	2.7698	2.1637	1.0918	2.5838	3.7758	3.1165	2.5222	3.0752	1.7708		1.7681
H11	2.8103	2.1754	1.0946	3.3147	3.8162	2.6260	3.0783	2.5203	1.7687	1.7681

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.518		C1	C2	H7	108.442
C1	C2	H8	108.143		C2	C1	F4	109.590
C2	C1	H5	111.613		C2	C1	H6	111.219
C2	C3	H9	111.242		C2	C3	H10	110.282
C2	C3	H11	111.042		C3	C2	H7	110.094
C3	C2	H8	110.609		F4	C1	H5	107.827
F4	C1	H6	107.667		H5	C1	H6	108.786
H7	C2	H8	106.839		H9	C3	H10	108.307
H9	C3	H11	107.915		H10	C3	H11	107.933

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability