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

Energy calculated at MP3=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-217.920960
Energy at 298.15K	-217.928893
HF Energy	-217.132885
Nuclear repulsion energy	128.829014

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=FULL/6-31G(2df,p)

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'	3212	3212	18.09
2	A'	3136	3136	23.67
3	A'	3123	3123	15.63
4	A'	3109	3109	24.74
5	A'	1572	1572	3.09
6	A'	1558	1558	4.24
7	A'	1543	1543	0.17
8	A'	1488	1488	17.05
9	A'	1458	1458	2.51
10	A'	1372	1372	1.08
11	A'	1176	1176	10.52
12	A'	1150	1150	82.44
13	A'	1084	1084	3.33
14	A'	930	930	7.57
15	A'	463	463	5.53
16	A'	272	272	2.80
17	A"	3206	3206	44.40
18	A"	3184	3184	7.80
19	A"	3155	3155	17.90
20	A"	1554	1554	6.64
21	A"	1367	1367	0.01
22	A"	1319	1319	0.92
23	A"	1234	1234	1.22
24	A"	920	920	1.80
25	A"	781	781	1.63
26	A"	241	241	0.00
27	A"	142	142	2.77

Unscaled Zero Point Vibrational Energy (zpe) 21873.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21873.8 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=FULL/6-31G(2df,p)

A	B	C
0.91414	0.12670	0.11862

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

Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.137	-0.778	0.000
C2	0.000	0.728	0.000
C3	-1.465	1.149	0.000
F4	1.460	-1.132	0.000
H5	-0.336	-1.210	0.884
H6	-0.336	-1.210	-0.884
H7	0.512	1.124	-0.877
H8	0.512	1.124	0.877
H9	-1.560	2.232	0.000
H10	-1.983	0.770	-0.880
H11	-1.983	0.770	0.880

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5121	2.5058	1.3701	1.0918	1.0918	2.1275	2.1275	3.4557	2.7691	2.7691
C2	1.5121		1.5243	2.3649	2.1562	2.1562	1.0898	1.0898	2.1673	2.1704	2.1704
C3	2.5058	1.5243		3.7097	2.7602	2.7602	2.1629	2.1629	1.0876	1.0895	1.0895
F4	1.3701	2.3649	3.7097		2.0041	2.0041	2.5995	2.5995	4.5215	4.0317	4.0317
H5	1.0918	2.1562	2.7602	2.0041		1.7683	3.0439	2.4829	3.7586	3.1219	2.5755
H6	1.0918	2.1562	2.7602	2.0041	1.7683		2.4829	3.0439	3.7586	2.5755	3.1219
H7	2.1275	1.0898	2.1629	2.5995	3.0439	2.4829		1.7536	2.5083	2.5203	3.0724
H8	2.1275	1.0898	2.1629	2.5995	2.4829	3.0439	1.7536		2.5083	3.0724	2.5203
H9	3.4557	2.1673	1.0876	4.5215	3.7586	3.7586	2.5083	2.5083		1.7584	1.7584
H10	2.7691	2.1704	1.0895	4.0317	3.1219	2.5755	2.5203	3.0724	1.7584		1.7607
H11	2.7691	2.1704	1.0895	4.0317	2.5755	3.1219	3.0724	2.5203	1.7584	1.7607

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.224		C1	C2	H7	108.614
C1	C2	H8	108.614		C2	C1	F4	110.173
C2	C1	H5	110.765		C2	C1	H6	110.765
C2	C3	H9	111.045		C2	C3	H10	111.180
C2	C3	H11	111.180		C3	C2	H7	110.564
C3	C2	H8	110.564		F4	C1	H5	108.452
F4	C1	H6	108.452		H5	C1	H6	108.153
H7	C2	H8	107.137		H9	C3	H10	107.733
H9	C3	H11	107.733		H10	C3	H11	107.805

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-217.921734
Energy at 298.15K
HF Energy	-217.133200
Nuclear repulsion energy	131.440191

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=FULL/6-31G(2df,p)

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	3224	3224	15.02
2	A	3207	3207	28.31
3	A	3177	3177	24.19
4	A	3164	3164	28.82
5	A	3127	3127	15.14
6	A	3126	3126	12.96
7	A	3113	3113	31.70
8	A	1567	1567	1.22
9	A	1559	1559	6.99
10	A	1547	1547	5.67
11	A	1526	1526	2.08
12	A	1479	1479	14.15
13	A	1455	1455	4.21
14	A	1419	1419	0.34
15	A	1346	1346	1.45
16	A	1324	1324	1.72
17	A	1216	1216	1.34
18	A	1177	1177	42.38
19	A	1142	1142	21.67
20	A	1024	1024	26.07
21	A	949	949	2.57
22	A	911	911	3.19
23	A	792	792	0.55
24	A	491	491	3.15
25	A	323	323	1.14
26	A	233	233	1.81
27	A	150	150	2.10

Unscaled Zero Point Vibrational Energy (zpe) 21883.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21883.5 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 MP3=FULL/6-31G(2df,p)

A	B	C
0.48324	0.17572	0.14701

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

Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.802	0.505	0.293
C2	-0.589	0.669	-0.278
C3	-1.503	-0.484	0.118
F4	1.358	-0.660	-0.173
H5	1.451	1.332	0.005
H6	0.770	0.452	1.384
H7	-0.512	0.734	-1.364
H8	-0.992	1.620	0.073
H9	-2.491	-0.375	-0.324
H10	-1.083	-1.430	-0.215
H11	-1.622	-0.531	1.200

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5123	2.5143	1.3729	1.0907	1.0919	2.1267	2.1239	3.4640	2.7485	2.7880
C2	1.5123		1.5241	2.3597	2.1635	2.1571	1.0902	1.0910	2.1706	2.1574	2.1668
C3	2.5143	1.5241		2.8814	3.4699	2.7647	2.1591	2.1655	1.0879	1.0874	1.0897
F4	1.3729	2.3597	2.8814		2.0026	2.0018	2.6184	3.2840	3.8628	2.5597	3.2842
H5	1.0907	2.1635	3.4699	2.0026		1.7722	2.4662	2.4615	4.3086	3.7549	3.7881
H6	1.0919	2.1571	2.7647	2.0018	1.7722		3.0442	2.4871	3.7726	3.0870	2.5929
H7	2.1267	1.0902	2.1591	2.6184	2.4662	3.0442		1.7551	2.4958	2.5156	3.0672
H8	2.1239	1.0910	2.1655	3.2840	2.4615	2.4871	1.7551		2.5264	3.0648	2.5091
H9	3.4640	2.1706	1.0879	3.8628	4.3086	3.7726	2.4958	2.5264		1.7632	1.7614
H10	2.7485	2.1574	1.0874	2.5597	3.7549	3.0870	2.5156	3.0648	1.7632		1.7610
H11	2.7880	2.1668	1.0897	3.2842	3.7881	2.5929	3.0672	2.5091	1.7614	1.7610

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.795		C1	C2	H7	108.521
C1	C2	H8	108.258		C2	C1	F4	109.649
C2	C1	H5	111.406		C2	C1	H6	110.821
C2	C3	H9	111.304		C2	C3	H10	110.287
C2	C3	H11	110.895		C3	C2	H7	110.252
C3	C2	H8	110.712		F4	C1	H5	108.211
F4	C1	H6	108.077		H5	C1	H6	108.579
H7	C2	H8	107.153		H9	C3	H10	108.302
H9	C3	H11	107.968		H10	C3	H11	107.970

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability