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

Energy calculated at CCSD(T)=FULL/cc-pVDZ

	hartrees
Energy at 0K	-217.819988
Energy at 298.15K	-217.827839
HF Energy	-217.126089
Nuclear repulsion energy	127.344882

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 CCSD(T)=FULL/cc-pVDZ

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'	3140	3025
2	A'	3061	2949
3	A'	3047	2935
4	A'	3043	2931
5	A'	1515	1459
6	A'	1502	1446
7	A'	1486	1431
8	A'	1442	1389
9	A'	1413	1361
10	A'	1328	1279
11	A'	1143	1101
12	A'	1095	1055
13	A'	1060	1021
14	A'	905	871
15	A'	451	435
16	A'	264	254
17	A"	3131	3016
18	A"	3111	2996
19	A"	3090	2976
20	A"	1493	1438
21	A"	1312	1264
22	A"	1269	1223
23	A"	1195	1151
24	A"	889	856
25	A"	765	737
26	A"	240	231
27	A"	134	129

Unscaled Zero Point Vibrational Energy (zpe) 21261.6 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 20479.2 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 CCSD(T)=FULL/cc-pVDZ

A	B	C
0.89535	0.12395	0.11612

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

Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.128	-0.787	0.000
C2	0.000	0.730	0.000
C3	-1.468	1.174	0.000
F4	1.472	-1.154	0.000
H5	-0.350	-1.224	0.899
H6	-0.350	-1.224	-0.899
H7	0.525	1.128	-0.890
H8	0.525	1.128	0.890
H9	-1.549	2.276	0.000
H10	-2.001	0.798	-0.894
H11	-2.001	0.798	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5221	2.5288	1.3929	1.1076	1.1076	2.1480	2.1480	3.4915	2.8001	2.8001
C2	1.5221		1.5343	2.3903	2.1791	2.1791	1.1066	1.1066	2.1883	2.1924	2.1924
C3	2.5288	1.5343		3.7502	2.7951	2.7951	2.1830	2.1830	1.1041	1.1066	1.1066
F4	1.3929	2.3903	3.7502		2.0321	2.0321	2.6254	2.6254	4.5700	4.0821	4.0821
H5	1.1076	2.1791	2.7951	2.0321		1.7971	3.0811	2.5092	3.8072	3.1666	2.6104
H6	1.1076	2.1791	2.7951	2.0321	1.7971		2.5092	3.0811	3.8072	2.6104	3.1666
H7	2.1480	1.1066	2.1830	2.6254	3.0811	2.5092		1.7791	2.5316	2.5466	3.1091
H8	2.1480	1.1066	2.1830	2.6254	2.5092	3.0811	1.7791		2.5316	3.1091	2.5466
H9	3.4915	2.1883	1.1041	4.5700	3.8072	3.8072	2.5316	2.5316		1.7853	1.7853
H10	2.8001	2.1924	1.1066	4.0821	3.1666	2.6104	2.5466	3.1091	1.7853		1.7882
H11	2.8001	2.1924	1.1066	4.0821	2.6104	3.1666	3.1091	2.5466	1.7853	1.7882

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.657		C1	C2	H7	108.561
C1	C2	H8	108.561		C2	C1	F4	110.089
C2	C1	H5	110.936		C2	C1	H6	110.936
C2	C3	H9	111.029		C2	C3	H10	111.205
C2	C3	H11	111.205		C3	C2	H7	110.461
C3	C2	H8	110.461		F4	C1	H5	108.176
F4	C1	H6	108.176		H5	C1	H6	108.434
H7	C2	H8	106.997		H9	C3	H10	107.718
H9	C3	H11	107.718		H10	C3	H11	107.800

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD(T)=FULL/cc-pVDZ

	hartrees
Energy at 0K	-217.820809
Energy at 298.15K
HF Energy	-217.126595
Nuclear repulsion energy	129.876407

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 CCSD(T)=FULL/cc-pVDZ

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	3153	3037
2	A	3134	3019
3	A	3109	2995
4	A	3097	2983
5	A	3056	2944
6	A	3050	2938
7	A	3045	2933
8	A	1510	1454
9	A	1501	1446
10	A	1486	1432
11	A	1468	1414
12	A	1432	1379
13	A	1414	1362
14	A	1374	1323
15	A	1298	1251
16	A	1273	1227
17	A	1180	1137
18	A	1128	1087
19	A	1112	1071
20	A	987	951
21	A	918	884
22	A	891	858
23	A	769	741
24	A	479	461
25	A	319	307
26	A	230	222
27	A	147	142

Unscaled Zero Point Vibrational Energy (zpe) 21280.0 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 20496.9 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 CCSD(T)=FULL/cc-pVDZ

A	B	C
0.47328	0.17154	0.14360

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

Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.805	0.516	0.294
C2	-0.597	0.669	-0.281
C3	-1.519	-0.490	0.119
F4	1.379	-0.667	-0.172
H5	1.459	1.356	-0.007
H6	0.775	0.466	1.401
H7	-0.519	0.733	-1.384
H8	-1.008	1.636	0.071
H9	-2.521	-0.379	-0.333
H10	-1.090	-1.451	-0.213
H11	-1.643	-0.533	1.218

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5228	2.5384	1.3959	1.1062	1.1078	2.1481	2.1424	3.5008	2.7776	2.8187
C2	1.5228		1.5341	2.3881	2.1849	2.1800	1.1071	1.1082	2.1918	2.1774	2.1878
C3	2.5384	1.5341		2.9187	3.5060	2.7965	2.1800	2.1865	1.1044	1.1039	1.1068
F4	1.3959	2.3881	2.9187		2.0314	2.0302	2.6516	3.3263	3.9142	2.5907	3.3295
H5	1.1062	2.1849	3.5060	2.0314		1.8002	2.4893	2.4844	4.3541	3.7967	3.8328
H6	1.1078	2.1800	2.7965	2.0302	1.8002		3.0820	2.5135	3.8191	3.1231	2.6228
H7	2.1481	1.1071	2.1800	2.6516	2.4893	3.0820		1.7811	2.5194	2.5423	3.1037
H8	2.1424	1.1082	2.1865	3.3263	2.4844	2.5135	1.7811		2.5521	3.1007	2.5339
H9	3.5008	2.1918	1.1044	3.9142	4.3541	3.8191	2.5194	2.5521		1.7918	1.7889
H10	2.7776	2.1774	1.1039	2.5907	3.7967	3.1231	2.5423	3.1007	1.7918		1.7877
H11	2.8187	2.1878	1.1068	3.3295	3.8328	2.6228	3.1037	2.5339	1.7889	1.7877

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.277		C1	C2	H7	108.505
C1	C2	H8	107.999		C2	C1	F4	109.736
C2	C1	H5	111.434		C2	C1	H6	110.953
C2	C3	H9	111.297		C2	C3	H10	110.188
C2	C3	H11	110.839		C3	C2	H7	110.204
C3	C2	H8	110.650		F4	C1	H5	107.995
F4	C1	H6	107.807		H5	C1	H6	108.799
H7	C2	H8	107.028		H9	C3	H10	108.465
H9	C3	H11	108.005		H10	C3	H11	107.937

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability