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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-217.705086
Energy at 298.15K	-217.712993
HF Energy	-217.111300
Nuclear repulsion energy	127.934530

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 MP3/6-31G*

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'	3189	2993	24.55
2	A'	3115	2924	31.94
3	A'	3103	2912	31.84
4	A'	3099	2909	10.94
5	A'	1590	1492	1.38
6	A'	1571	1474	5.80
7	A'	1557	1461	1.10
8	A'	1494	1403	16.81
9	A'	1478	1387	5.86
10	A'	1379	1294	1.83
11	A'	1180	1107	2.62
12	A'	1128	1059	82.63
13	A'	1086	1019	9.46
14	A'	933	876	8.38
15	A'	462	433	6.27
16	A'	276	259	3.71
17	A"	3180	2985	70.96
18	A"	3161	2967	9.43
19	A"	3143	2950	9.67
20	A"	1562	1466	7.95
21	A"	1357	1274	0.24
22	A"	1312	1231	0.20
23	A"	1240	1164	1.69
24	A"	925	868	1.95
25	A"	786	738	1.47
26	A"	239	225	0.00
27	A"	138	129	3.29

Unscaled Zero Point Vibrational Energy (zpe) 21840.1 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 20499.1 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 MP3/6-31G*

A	B	C
0.90641	0.12485	0.11695

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	-0.788	0.000
C2	0.000	0.722	0.000
C3	-1.459	1.180	0.000
F4	1.465	-1.150	0.000
H5	-0.348	-1.225	0.890
H6	-0.348	-1.225	-0.890
H7	0.524	1.110	-0.880
H8	0.524	1.110	0.880
H9	-1.525	2.271	0.000
H10	-1.989	0.813	-0.885
H11	-1.989	0.813	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5154	2.5226	1.3940	1.0961	1.0961	2.1312	2.1312	3.4732	2.7910	2.7910
C2	1.5154		1.5288	2.3778	2.1695	2.1695	1.0954	1.0954	2.1736	2.1787	2.1787
C3	2.5226	1.5288		3.7389	2.7949	2.7949	2.1707	2.1707	1.0932	1.0952	1.0952
F4	1.3940	2.3778	3.7389		2.0212	2.0212	2.6017	2.6017	4.5440	4.0702	4.0702
H5	1.0961	2.1695	2.7949	2.0212		1.7804	3.0574	2.4926	3.7951	3.1620	2.6164
H6	1.0961	2.1695	2.7949	2.0212	1.7804		2.4926	3.0574	3.7951	2.6164	3.1620
H7	2.1312	1.0954	2.1707	2.6017	3.0574	2.4926		1.7606	2.5145	2.5304	3.0855
H8	2.1312	1.0954	2.1707	2.6017	2.4926	3.0574	1.7606		2.5145	3.0855	2.5304
H9	3.4732	2.1736	1.0932	4.5440	3.7951	3.7951	2.5145	2.5145		1.7680	1.7680
H10	2.7910	2.1787	1.0952	4.0702	3.1620	2.6164	2.5304	3.0855	1.7680		1.7706
H11	2.7910	2.1787	1.0952	4.0702	2.6164	3.1620	3.0855	2.5304	1.7680	1.7706

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.921		C1	C2	H7	108.362
C1	C2	H8	108.362		C2	C1	F4	109.558
C2	C1	H5	111.341		C2	C1	H6	111.341
C2	C3	H9	110.890		C2	C3	H10	111.183
C2	C3	H11	111.183		C3	C2	H7	110.535
C3	C2	H8	110.535		F4	C1	H5	107.929
F4	C1	H6	107.929		H5	C1	H6	108.622
H7	C2	H8	106.960		H9	C3	H10	107.780
H9	C3	H11	107.780		H10	C3	H11	107.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-217.705870
Energy at 298.15K
HF Energy	-217.111728
Nuclear repulsion energy	130.523787

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 MP3/6-31G*

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	3202	3005	20.25
2	A	3181	2986	40.26
3	A	3161	2967	47.48
4	A	3145	2952	14.81
5	A	3108	2917	17.97
6	A	3106	2915	34.47
7	A	3100	2909	18.17
8	A	1585	1487	0.48
9	A	1570	1474	8.79
10	A	1557	1462	7.12
11	A	1544	1450	1.66
12	A	1485	1394	12.15
13	A	1474	1383	9.38
14	A	1432	1344	1.08
15	A	1345	1262	0.87
16	A	1311	1230	0.88
17	A	1224	1149	1.97
18	A	1170	1098	19.24
19	A	1140	1070	36.97
20	A	1024	961	35.27
21	A	953	894	3.13
22	A	912	856	3.65
23	A	798	749	0.48
24	A	495	465	3.84
25	A	326	306	1.40
26	A	236	222	2.16
27	A	149	140	2.54

Unscaled Zero Point Vibrational Energy (zpe) 21865.8 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 20523.2 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 MP3/6-31G*

A	B	C
0.47686	0.17331	0.14491

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.801	0.520	0.294
C2	-0.594	0.666	-0.281
C3	-1.512	-0.487	0.120
F4	1.372	-0.667	-0.171
H5	1.454	1.345	-0.010
H6	0.778	0.469	1.389
H7	-0.513	0.722	-1.372
H8	-1.006	1.624	0.059
H9	-2.505	-0.372	-0.324
H10	-1.093	-1.439	-0.214
H11	-1.631	-0.532	1.208

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5153	2.5288	1.3966	1.0951	1.0961	2.1317	2.1305	3.4795	2.7719	2.8030
C2	1.5153		1.5277	2.3772	2.1740	2.1697	1.0959	1.0973	2.1756	2.1643	2.1744
C3	2.5288	1.5277		2.9043	3.4886	2.7873	2.1651	2.1720	1.0937	1.0925	1.0954
F4	1.3966	2.3772	2.9043		2.0198	2.0186	2.6316	3.3099	3.8912	2.5836	3.3072
H5	1.0951	2.1740	3.4886	2.0198		1.7833	2.4723	2.4765	4.3266	3.7787	3.8109
H6	1.0961	2.1697	2.7873	2.0186	1.7833		3.0585	2.5069	3.7973	3.1164	2.6151
H7	2.1317	1.0959	2.1651	2.6316	2.4723	3.0585		1.7624	2.5029	2.5195	3.0792
H8	2.1305	1.0973	2.1720	3.3099	2.4765	2.5069	1.7624		2.5258	3.0766	2.5218
H9	3.4795	2.1756	1.0937	3.8912	4.3266	3.7973	2.5029	2.5258		1.7730	1.7710
H10	2.7719	2.1643	1.0925	2.5836	3.7787	3.1164	2.5195	3.0766	1.7730		1.7707
H11	2.8030	2.1744	1.0954	3.3072	3.8109	2.6151	3.0792	2.5218	1.7710	1.7707

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.404		C1	C2	H7	108.371
C1	C2	H8	108.198		C2	C1	F4	109.377
C2	C1	H5	111.766		C2	C1	H6	111.357
C2	C3	H9	111.104		C2	C3	H10	110.277
C2	C3	H11	110.909		C3	C2	H7	110.140
C3	C2	H8	110.595		F4	C1	H5	107.695
F4	C1	H6	107.545		H5	C1	H6	108.944
H7	C2	H8	106.947		H9	C3	H10	108.389
H9	C3	H11	108.001		H10	C3	H11	108.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability