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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-217.748580
Energy at 298.15K	-217.756506
HF Energy	-217.122840
Nuclear repulsion energy	128.292293

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 MP2=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'	3236	3024	22.25
2	A'	3149	2943	27.64
3	A'	3133	2927	22.62
4	A'	3125	2920	27.13
5	A'	1589	1485	1.08
6	A'	1571	1468	5.06
7	A'	1556	1454	0.27
8	A'	1490	1392	19.83
9	A'	1471	1375	2.10
10	A'	1375	1285	2.20
11	A'	1178	1101	1.75
12	A'	1117	1044	71.73
13	A'	1084	1013	18.31
14	A'	933	872	7.99
15	A'	460	430	5.86
16	A'	273	255	3.47
17	A"	3228	3016	57.43
18	A"	3207	2997	10.73
19	A"	3184	2975	18.98
20	A"	1565	1462	6.44
21	A"	1360	1271	0.21
22	A"	1312	1226	0.14
23	A"	1237	1155	1.76
24	A"	924	863	1.84
25	A"	788	736	1.13
26	A"	245	229	0.01
27	A"	140	131	2.95

Unscaled Zero Point Vibrational Energy (zpe) 21964.3 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 20523.5 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 MP2=FULL/6-31G**

A	B	C
0.91442	0.12539	0.11747

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	-0.782	0.000
C2	0.000	0.723	0.000
C3	-1.454	1.176	0.000
F4	1.463	-1.152	0.000
H5	-0.352	-1.213	0.886
H6	-0.352	-1.213	-0.886
H7	0.520	1.109	-0.876
H8	0.520	1.109	0.876
H9	-1.524	2.260	0.000
H10	-1.980	0.808	-0.880
H11	-1.980	0.808	0.880

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5098	2.5105	1.3956	1.0910	1.0910	2.1227	2.1227	3.4571	2.7751	2.7751
C2	1.5098		1.5229	2.3785	2.1576	2.1576	1.0894	1.0894	2.1648	2.1680	2.1680
C3	2.5105	1.5229		3.7320	2.7752	2.7752	2.1607	2.1607	1.0870	1.0889	1.0889
F4	1.3956	2.3785	3.7320		2.0208	2.0208	2.6019	2.6019	4.5353	4.0582	4.0582
H5	1.0910	2.1576	2.7752	2.0208		1.7714	3.0420	2.4798	3.7708	3.1384	2.5945
H6	1.0910	2.1576	2.7752	2.0208	1.7714		2.4798	3.0420	3.7708	2.5945	3.1384
H7	2.1227	1.0894	2.1607	2.6019	3.0420	2.4798		1.7527	2.5044	2.5173	3.0695
H8	2.1227	1.0894	2.1607	2.6019	2.4798	3.0420	1.7527		2.5044	3.0695	2.5173
H9	3.4571	2.1648	1.0870	4.5353	3.7708	3.7708	2.5044	2.5044		1.7579	1.7579
H10	2.7751	2.1680	1.0889	4.0582	3.1384	2.5945	2.5173	3.0695	1.7579		1.7602
H11	2.7751	2.1680	1.0889	4.0582	2.5945	3.1384	3.0695	2.5173	1.7579	1.7602

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.745		C1	C2	H7	108.415
C1	C2	H8	108.415		C2	C1	F4	109.834
C2	C1	H5	111.088		C2	C1	H6	111.088
C2	C3	H9	110.987		C2	C3	H10	111.130
C2	C3	H11	111.130		C3	C2	H7	110.507
C3	C2	H8	110.507		F4	C1	H5	108.091
F4	C1	H6	108.091		H5	C1	H6	108.547
H7	C2	H8	107.100		H9	C3	H10	107.790
H9	C3	H11	107.790		H10	C3	H11	107.861

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-217.749454
Energy at 298.15K
HF Energy	-217.123205
Nuclear repulsion energy	130.963505

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 MP2=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	3250	3037	17.84
2	A	3230	3018	34.89
3	A	3201	2991	44.57
4	A	3189	2980	17.97
5	A	3138	2932	14.40
6	A	3136	2930	27.78
7	A	3128	2923	33.74
8	A	1583	1479	0.34
9	A	1573	1470	6.46
10	A	1559	1457	5.82
11	A	1538	1438	1.85
12	A	1482	1385	14.94
13	A	1467	1371	6.54
14	A	1427	1333	1.01
15	A	1346	1257	0.78
16	A	1311	1225	0.72
17	A	1221	1141	2.05
18	A	1163	1087	11.06
19	A	1135	1060	39.29
20	A	1018	951	36.13
21	A	952	890	2.91
22	A	914	854	3.94
23	A	795	743	0.40
24	A	493	461	3.55
25	A	327	306	1.14
26	A	239	223	2.25
27	A	152	142	2.37

Unscaled Zero Point Vibrational Energy (zpe) 21983.7 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 20541.6 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 MP2=FULL/6-31G**

A	B	C
0.47732	0.17524	0.14603

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.795	0.524	0.291
C2	-0.595	0.665	-0.279
C3	-1.501	-0.490	0.120
F4	1.366	-0.667	-0.169
H5	1.443	1.345	-0.016
H6	0.771	0.481	1.381
H7	-0.519	0.726	-1.365
H8	-1.008	1.615	0.065
H9	-2.491	-0.385	-0.318
H10	-1.075	-1.432	-0.215
H11	-1.614	-0.537	1.202

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5099	2.5160	1.3985	1.0899	1.0911	2.1236	2.1205	3.4634	2.7526	2.7861
C2	1.5099		1.5215	2.3744	2.1647	2.1582	1.0900	1.0915	2.1673	2.1521	2.1631
C3	2.5160	1.5215		2.8872	3.4717	2.7741	2.1560	2.1630	1.0874	1.0863	1.0891
F4	1.3985	2.3744	2.8872		2.0196	2.0183	2.6321	3.3023	3.8703	2.5584	3.2832
H5	1.0899	2.1647	3.4717	2.0196		1.7745	2.4599	2.4677	4.3079	3.7533	3.7912
H6	1.0911	2.1582	2.7741	2.0183	1.7745		3.0435	2.4869	3.7783	3.1005	2.5999
H7	2.1236	1.0900	2.1560	2.6321	2.4599	3.0435		1.7536	2.4938	2.5073	3.0635
H8	2.1205	1.0915	2.1630	3.3023	2.4677	2.4869	1.7536		2.5190	3.0604	2.5085
H9	3.4634	2.1673	1.0874	3.8703	4.3079	3.7783	2.4938	2.5190		1.7636	1.7611
H10	2.7526	2.1521	1.0863	2.5584	3.7533	3.1005	2.5073	3.0604	1.7636		1.7605
H11	2.7861	2.1631	1.0891	3.2832	3.7912	2.5999	3.0635	2.5085	1.7611	1.7605

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.199		C1	C2	H7	108.460
C1	C2	H8	108.131		C2	C1	F4	109.393
C2	C1	H5	111.730		C2	C1	H6	111.127
C2	C3	H9	111.265		C2	C3	H10	110.111
C2	C3	H11	110.819		C3	C2	H7	110.206
C3	C2	H8	110.670		F4	C1	H5	107.862
F4	C1	H6	107.690		H5	C1	H6	108.902
H7	C2	H8	106.999		H9	C3	H10	108.459
H9	C3	H11	108.027		H10	C3	H11	108.057

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability