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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-44.985895
Energy at 298.15K	-44.993728
HF Energy	-44.412360
Nuclear repulsion energy	74.450032

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/CEP-121G*

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'	3169	3019	31.17
2	A'	3094	2948	57.30
3	A'	3090	2944	12.10
4	A'	3065	2921	23.04
5	A'	1560	1486	2.63
6	A'	1546	1473	6.70
7	A'	1531	1459	0.49
8	A'	1461	1392	17.99
9	A'	1451	1383	3.79
10	A'	1351	1287	1.01
11	A'	1157	1102	1.10
12	A'	1077	1026	46.39
13	A'	1045	996	71.63
14	A'	910	867	8.48
15	A'	448	427	6.88
16	A'	269	256	4.44
17	A"	3175	3025	92.14
18	A"	3156	3007	1.29
19	A"	3142	2994	3.46
20	A"	1542	1470	8.55
21	A"	1337	1274	0.20
22	A"	1288	1227	0.08
23	A"	1214	1157	1.82
24	A"	904	862	1.51
25	A"	768	732	1.05
26	A"	233	222	0.02
27	A"	126	120	3.83

Unscaled Zero Point Vibrational Energy (zpe) 21554.7 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 20537.3 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/CEP-121G*

A	B	C
0.89697	0.12309	0.11532

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.118	-0.785	0.000
C2	0.000	0.735	0.000
C3	-1.475	1.177	0.000
F4	1.482	-1.159	0.000
H5	-0.336	-1.224	0.896
H6	-0.336	-1.224	-0.896
H7	0.517	1.122	-0.885
H8	0.517	1.122	0.885
H9	-1.553	2.268	0.000
H10	-1.998	0.803	-0.887
H11	-1.998	0.803	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5239	2.5264	1.4144	1.0959	1.0959	2.1399	2.1399	3.4797	2.7900	2.7900
C2	1.5239		1.5397	2.4044	2.1795	2.1795	1.0956	1.0956	2.1822	2.1876	2.1876
C3	2.5264	1.5397		3.7678	2.8035	2.8035	2.1799	2.1799	1.0942	1.0958	1.0958
F4	1.4144	2.4044	3.7678		2.0276	2.0276	2.6305	2.6305	4.5773	4.0922	4.0922
H5	1.0959	2.1795	2.8035	2.0276		1.7913	3.0662	2.4963	3.8043	3.1696	2.6208
H6	1.0959	2.1795	2.8035	2.0276	1.7913		2.4963	3.0662	3.8043	2.6208	3.1696
H7	2.1399	1.0956	2.1799	2.6305	3.0662	2.4963		1.7699	2.5254	2.5352	3.0931
H8	2.1399	1.0956	2.1799	2.6305	2.4963	3.0662	1.7699		2.5254	3.0931	2.5352
H9	3.4797	2.1822	1.0942	4.5773	3.8043	3.8043	2.5254	2.5254		1.7699	1.7699
H10	2.7900	2.1876	1.0958	4.0922	3.1696	2.6208	2.5352	3.0931	1.7699		1.7742
H11	2.7900	2.1876	1.0958	4.0922	2.6208	3.1696	3.0931	2.5352	1.7699	1.7742

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.104		C1	C2	H7	108.451
C1	C2	H8	108.451		C2	C1	F4	109.777
C2	C1	H5	111.555		C2	C1	H6	111.555
C2	C3	H9	110.759		C2	C3	H10	111.083
C2	C3	H11	111.083		C3	C2	H7	110.490
C3	C2	H8	110.490		F4	C1	H5	107.061
F4	C1	H6	107.061		H5	C1	H6	109.632
H7	C2	H8	107.753		H9	C3	H10	107.839
H9	C3	H11	107.839		H10	C3	H11	108.101

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-44.986589
Energy at 298.15K
HF Energy	-44.412598
Nuclear repulsion energy	75.826224

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/CEP-121G*

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	3182	3032	27.16
2	A	3168	3018	64.70
3	A	3161	3012	29.32
4	A	3134	2986	13.60
5	A	3093	2947	43.90
6	A	3074	2928	15.77
7	A	3069	2924	32.51
8	A	1556	1483	1.35
9	A	1546	1473	10.03
10	A	1534	1462	7.69
11	A	1515	1443	2.78
12	A	1457	1388	8.82
13	A	1445	1377	11.53
14	A	1401	1335	1.06
15	A	1318	1256	0.81
16	A	1284	1223	0.79
17	A	1199	1143	1.88
18	A	1140	1086	5.97
19	A	1101	1049	47.80
20	A	984	937	54.39
21	A	929	885	3.52
22	A	890	848	4.98
23	A	773	736	0.83
24	A	480	458	4.64
25	A	319	304	1.17
26	A	226	215	2.06
27	A	142	135	2.71

Unscaled Zero Point Vibrational Energy (zpe) 21558.6 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 20541.1 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/CEP-121G*

A	B	C
0.47377	0.16914	0.14207

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.798	0.527	0.301
C2	-0.600	0.663	-0.289
C3	-1.530	-0.491	0.121
F4	1.398	-0.666	-0.171
H5	1.453	1.351	-0.002
H6	0.772	0.457	1.395
H7	-0.512	0.712	-1.380
H8	-1.009	1.624	0.053
H9	-2.526	-0.361	-0.313
H10	-1.127	-1.448	-0.222
H11	-1.638	-0.535	1.211

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5237	2.5475	1.4165	1.0951	1.0962	2.1397	2.1287	3.4957	2.8071	2.8092
C2	1.5237		1.5374	2.4025	2.1842	2.1813	1.0963	1.0986	2.1815	2.1761	2.1818
C3	2.5475	1.5374		2.9478	3.5080	2.7962	2.1766	2.1790	1.0947	1.0932	1.0962
F4	1.4165	2.4025	2.9478		2.0252	2.0261	2.6476	3.3298	3.9388	2.6437	3.3387
H5	1.0951	2.1842	3.5080	2.0252		1.7927	2.4839	2.4776	4.3431	3.8128	3.8186
H6	1.0962	2.1813	2.7962	2.0261	1.7927		3.0682	2.5170	3.8032	3.1378	2.6124
H7	2.1397	1.0963	2.1766	2.6476	2.4839	3.0682		1.7692	2.5192	2.5267	3.0882
H8	2.1287	1.0986	2.1790	3.3298	2.4776	2.5170	1.7692		2.5248	3.0858	2.5292
H9	3.4957	2.1815	1.0947	3.9388	4.3431	3.8032	2.5192	2.5248		1.7740	1.7728
H10	2.8071	2.1761	1.0932	2.6437	3.8128	3.1378	2.5267	3.0858	1.7740		1.7743
H11	2.8092	2.1818	1.0962	3.3387	3.8186	2.6124	3.0882	2.5292	1.7728	1.7743

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.655		C1	C2	H7	108.406
C1	C2	H8	107.422		C2	C1	F4	109.540
C2	C1	H5	111.995		C2	C1	H6	111.693
C2	C3	H9	110.829		C2	C3	H10	110.493
C2	C3	H11	110.764		C3	C2	H7	110.347
C3	C2	H8	110.399		F4	C1	H5	106.779
F4	C1	H6	106.788		H5	C1	H6	109.793
H7	C2	H8	107.424		H9	C3	H10	108.351
H9	C3	H11	108.035		H10	C3	H11	108.273

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability