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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-216.327083
Energy at 298.15K	-216.334991
HF Energy	-215.928234
Nuclear repulsion energy	126.511690

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/3-21G*

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'	3167	3002	22.33
2	A'	3111	2950	22.05
3	A'	3089	2928	30.72
4	A'	3085	2925	9.73
5	A'	1630	1545	0.77
6	A'	1607	1523	5.78
7	A'	1596	1513	2.14
8	A'	1505	1427	16.51
9	A'	1486	1409	4.61
10	A'	1398	1325	0.31
11	A'	1172	1111	0.74
12	A'	1082	1026	44.78
13	A'	1028	975	2.46
14	A'	914	866	11.78
15	A'	443	420	4.72
16	A'	261	247	4.67
17	A"	3170	3005	61.11
18	A"	3145	2982	0.00
19	A"	3128	2965	22.78
20	A"	1606	1523	8.61
21	A"	1390	1318	0.71
22	A"	1331	1262	0.01
23	A"	1243	1178	0.75
24	A"	956	907	2.30
25	A"	805	763	2.47
26	A"	247	234	0.00
27	A"	144	136	3.47

Unscaled Zero Point Vibrational Energy (zpe) 21869.3 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 20732.1 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 MP2=FULL/3-21G*

A	B	C
0.88880	0.12190	0.11411

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.112	-0.792	0.000
C2	0.000	0.735	0.000
C3	-1.480	1.184	0.000
F4	1.496	-1.164	0.000
H5	-0.369	-1.209	0.890
H6	-0.369	-1.209	-0.890
H7	0.516	1.122	-0.884
H8	0.516	1.122	0.884
H9	-1.553	2.275	0.000
H10	-1.998	0.805	-0.889
H11	-1.998	0.805	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5311	2.5377	1.4326	1.0950	1.0950	2.1468	2.1468	3.4899	2.7917	2.7917
C2	1.5311		1.5469	2.4177	2.1702	2.1702	1.0947	1.0947	2.1870	2.1877	2.1877
C3	2.5377	1.5469		3.7909	2.7844	2.7844	2.1848	2.1848	1.0939	1.0956	1.0956
F4	1.4326	2.4177	3.7909		2.0672	2.0672	2.6399	2.6399	4.5961	4.1078	4.1078
H5	1.0950	2.1702	2.7844	2.0672		1.7807	3.0609	2.4941	3.7860	3.1423	2.5904
H6	1.0950	2.1702	2.7844	2.0672	1.7807		2.4941	3.0609	3.7860	2.5904	3.1423
H7	2.1468	1.0947	2.1848	2.6399	3.0609	2.4941		1.7684	2.5285	2.5343	3.0928
H8	2.1468	1.0947	2.1848	2.6399	2.4941	3.0609	1.7684		2.5285	3.0928	2.5343
H9	3.4899	2.1870	1.0939	4.5961	3.7860	3.7860	2.5285	2.5285		1.7744	1.7744
H10	2.7917	2.1877	1.0956	4.1078	3.1423	2.5904	2.5343	3.0928	1.7744		1.7770
H11	2.7917	2.1877	1.0956	4.1078	2.5904	3.1423	3.0928	2.5343	1.7744	1.7770

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.066		C1	C2	H7	108.541
C1	C2	H8	108.541		C2	C1	F4	109.283
C2	C1	H5	110.355		C2	C1	H6	110.355
C2	C3	H9	110.648		C2	C3	H10	110.600
C2	C3	H11	110.600		C3	C2	H7	110.427
C3	C2	H8	110.427		F4	C1	H5	109.010
F4	C1	H6	109.010		H5	C1	H6	108.798
H7	C2	H8	107.744		H9	C3	H10	108.265
H9	C3	H11	108.265		H10	C3	H11	108.378

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-216.328204
Energy at 298.15K
HF Energy	-215.929009
Nuclear repulsion energy	129.669557

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/3-21G*

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	3192	3026	14.56
2	A	3167	3002	43.42
3	A	3150	2986	19.49
4	A	3138	2975	30.75
5	A	3104	2942	10.69
6	A	3094	2933	12.89
7	A	3092	2931	37.34
8	A	1625	1540	0.95
9	A	1617	1533	6.45
10	A	1599	1516	7.22
11	A	1580	1498	2.81
12	A	1498	1420	9.60
13	A	1477	1400	10.02
14	A	1446	1371	0.42
15	A	1366	1295	0.53
16	A	1318	1250	0.38
17	A	1228	1164	1.19
18	A	1164	1103	7.76
19	A	1087	1031	22.56
20	A	1015	962	21.14
21	A	970	919	7.14
22	A	877	831	3.63
23	A	806	764	1.30
24	A	490	464	2.49
25	A	319	302	2.13
26	A	252	239	3.61
27	A	160	152	3.05

Unscaled Zero Point Vibrational Energy (zpe) 21914.7 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 20775.1 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 MP2=FULL/3-21G*

A	B	C
0.44718	0.17829	0.14504

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.805	0.556	0.283
C2	-0.614	0.700	-0.276
C3	-1.477	-0.520	0.124
F4	1.346	-0.697	-0.167
H5	1.456	1.365	-0.063
H6	0.785	0.553	1.378
H7	-0.555	0.766	-1.368
H8	-1.050	1.633	0.098
H9	-2.457	-0.490	-0.360
H10	-0.949	-1.427	-0.179
H11	-1.622	-0.547	1.210

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5327	2.5281	1.4367	1.0943	1.0947	2.1498	2.1532	3.4860	2.6876	2.8230
C2	1.5327		1.5470	2.4094	2.1851	2.1715	1.0953	1.0954	2.1955	2.1552	2.1866
C3	2.5281	1.5470		2.8430	3.4916	2.7997	2.1749	2.1950	1.0938	1.0922	1.0957
F4	1.4367	2.4094	2.8430		2.0674	2.0644	2.6826	3.3522	3.8135	2.4081	3.2750
H5	1.0943	2.1851	3.4916	2.0674		1.7844	2.4717	2.5256	4.3411	3.6868	3.8409
H6	1.0947	2.1715	2.7997	2.0644	1.7844		3.0628	2.4843	3.8235	3.0579	2.6521
H7	2.1498	1.0953	2.1749	2.6826	2.4717	3.0628		1.7734	2.4924	2.5251	3.0838
H8	2.1532	1.0954	2.1950	3.3522	2.5256	2.4843	1.7734		2.5879	3.0739	2.5137
H9	3.4860	2.1955	1.0938	3.8135	4.3411	3.8235	2.4924	2.5879		1.7845	1.7790
H10	2.6876	2.1552	1.0922	2.4081	3.6868	3.0579	2.5251	3.0739	1.7845		1.7766
H11	2.8230	2.1866	1.0957	3.2750	3.8409	2.6521	3.0838	2.5137	1.7790	1.7766

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.350		C1	C2	H7	108.637
C1	C2	H8	108.893		C2	C1	F4	108.422
C2	C1	H5	111.476		C2	C1	H6	110.369
C2	C3	H9	111.324		C2	C3	H10	108.258
C2	C3	H11	110.507		C3	C2	H7	109.612
C3	C2	H8	111.186		F4	C1	H5	108.785
F4	C1	H6	108.522		H5	C1	H6	109.202
H7	C2	H8	108.096		H9	C3	H10	109.435
H9	C3	H11	108.685		H10	C3	H11	108.588

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability