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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-217.436511
Energy at 298.15K	-217.444378
HF Energy	-217.038393
Nuclear repulsion energy	125.720464

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 MP2/6-31G

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'	3155	3019	29.38
2	A'	3091	2958	46.32
3	A'	3079	2946	6.50
4	A'	3060	2928	20.94
5	A'	1597	1528	1.21
6	A'	1580	1512	5.09
7	A'	1571	1504	2.04
8	A'	1492	1428	7.89
9	A'	1466	1402	7.53
10	A'	1388	1328	2.60
11	A'	1178	1127	0.63
12	A'	1073	1027	8.03
13	A'	1004	961	51.74
14	A'	921	881	11.50
15	A'	442	423	6.62
16	A'	267	256	5.88
17	A"	3161	3024	82.82
18	A"	3140	3005	11.08
19	A"	3120	2985	0.38
20	A"	1576	1508	8.02
21	A"	1364	1305	0.57
22	A"	1311	1254	0.05
23	A"	1209	1157	1.02
24	A"	938	898	1.80
25	A"	797	763	1.81
26	A"	238	228	0.00
27	A"	133	127	4.73

Unscaled Zero Point Vibrational Energy (zpe) 21675.6 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 20739.2 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 MP2/6-31G

A	B	C
0.88666	0.12004	0.11249

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

Geometric Data calculated at MP2/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	-0.797	0.000
C2	0.000	0.729	0.000
C3	-1.465	1.223	0.000
F4	1.495	-1.193	0.000
H5	-0.368	-1.235	0.897
H6	-0.368	-1.235	-0.897
H7	0.531	1.109	-0.884
H8	0.531	1.109	0.884
H9	-1.502	2.320	0.000
H10	-2.003	0.866	-0.890
H11	-2.003	0.866	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5275	2.5473	1.4628	1.0969	1.0969	2.1470	2.1470	3.4983	2.8152	2.8152
C2	1.5275		1.5465	2.4342	2.1896	2.1896	1.0992	1.0992	2.1885	2.1964	2.1964
C3	2.5473	1.5465		3.8209	2.8374	2.8374	2.1861	2.1861	1.0974	1.0996	1.0996
F4	1.4628	2.4342	3.8209		2.0680	2.0680	2.6473	2.6473	4.6175	4.1556	4.1556
H5	1.0969	2.1896	2.8374	2.0680		1.7935	3.0778	2.5102	3.8377	3.2065	2.6625
H6	1.0969	2.1896	2.8374	2.0680	1.7935		2.5102	3.0778	3.8377	2.6625	3.2065
H7	2.1470	1.0992	2.1861	2.6473	3.0778	2.5102		1.7685	2.5263	2.5456	3.1030
H8	2.1470	1.0992	2.1861	2.6473	2.5102	3.0778	1.7685		2.5263	3.1030	2.5456
H9	3.4983	2.1885	1.0974	4.6175	3.8377	3.8377	2.5263	2.5263		1.7767	1.7767
H10	2.8152	2.1964	1.0996	4.1556	3.2065	2.6625	2.5456	3.1030	1.7767		1.7803
H11	2.8152	2.1964	1.0996	4.1556	2.6625	3.2065	3.1030	2.5456	1.7767	1.7803

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.916		C1	C2	H7	108.542
C1	C2	H8	108.542		C2	C1	F4	108.965
C2	C1	H5	112.049		C2	C1	H6	112.049
C2	C3	H9	110.588		C2	C3	H10	111.078
C2	C3	H11	111.078		C3	C2	H7	110.291
C3	C2	H8	110.291		F4	C1	H5	106.916
F4	C1	H6	106.916		H5	C1	H6	109.680
H7	C2	H8	107.112		H9	C3	H10	107.938
H9	C3	H11	107.938		H10	C3	H11	108.093

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-217.437004
Energy at 298.15K
HF Energy	-217.038762
Nuclear repulsion energy	128.306651

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 MP2/6-31G

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	3170	3033	22.43
2	A	3160	3023	54.64
3	A	3146	3010	34.37
4	A	3112	2977	18.63
5	A	3092	2958	27.82
6	A	3066	2933	20.10
7	A	3060	2927	22.57
8	A	1589	1521	0.62
9	A	1584	1515	8.26
10	A	1571	1503	6.43
11	A	1558	1491	2.03
12	A	1489	1424	5.97
13	A	1453	1390	9.68
14	A	1445	1383	1.86
15	A	1347	1289	0.40
16	A	1291	1235	0.36
17	A	1204	1152	1.98
18	A	1155	1105	5.41
19	A	1106	1058	10.28
20	A	977	935	24.94
21	A	950	909	24.41
22	A	889	851	6.02
23	A	796	762	1.17
24	A	481	460	4.49
25	A	320	306	2.13
26	A	231	221	3.01
27	A	147	141	3.77

Unscaled Zero Point Vibrational Energy (zpe) 21691.9 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 20754.8 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 MP2/6-31G

A	B	C
0.45674	0.16803	0.13984

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

Geometric Data calculated at MP2/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	0.562	0.300
C2	-0.612	0.666	-0.293
C3	-1.527	-0.506	0.126
F4	1.411	-0.683	-0.167
H5	1.445	1.379	-0.026
H6	0.773	0.511	1.395
H7	-0.526	0.702	-1.389
H8	-1.047	1.626	0.029
H9	-2.517	-0.414	-0.338
H10	-1.081	-1.459	-0.185
H11	-1.660	-0.528	1.217

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5270	2.5579	1.4663	1.0960	1.0970	2.1465	2.1415	3.5081	2.7972	2.8356
C2	1.5270		1.5443	2.4345	2.1933	2.1894	1.0998	1.1022	2.1905	2.1783	2.1921
C3	2.5579	1.5443		2.9572	3.5222	2.8168	2.1805	2.1875	1.0980	1.0966	1.0998
F4	1.4663	2.4345	2.9572		2.0670	2.0668	2.6766	3.3779	3.9411	2.6102	3.3723
H5	1.0960	2.1933	3.5222	2.0670		1.7960	2.4901	2.5046	4.3602	3.8026	3.8504
H6	1.0970	2.1894	2.8168	2.0668	1.7960		3.0786	2.5348	3.8326	3.1331	2.6520
H7	2.1465	1.0998	2.1805	2.6766	2.4901	3.0786		1.7704	2.5126	2.5349	3.0970
H8	2.1415	1.1022	2.1875	3.3779	2.5046	2.5348	1.7704		2.5414	3.0924	2.5356
H9	3.5081	2.1905	1.0980	3.9411	4.3602	3.8326	2.5126	2.5414		1.7824	1.7797
H10	2.7972	2.1783	1.0966	2.6102	3.8026	3.1331	2.5349	3.0924	1.7824		1.7800
H11	2.8356	2.1921	1.0998	3.3723	3.8504	2.6520	3.0970	2.5356	1.7797	1.7800

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.785		C1	C2	H7	108.505
C1	C2	H8	107.987		C2	C1	F4	108.821
C2	C1	H5	112.436		C2	C1	H6	112.063
C2	C3	H9	110.862		C2	C3	H10	109.988
C2	C3	H11	110.878		C3	C2	H7	109.966
C3	C2	H8	110.381		F4	C1	H5	106.652
F4	C1	H6	106.580		H5	C1	H6	109.965
H7	C2	H8	107.022		H9	C3	H10	108.618
H9	C3	H11	108.145		H10	C3	H11	108.270

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability