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

Energy calculated at MP4=FULL/6-31G*

	hartrees
Energy at 0K	-217.747167
Energy at 298.15K	-217.755042
HF Energy	-217.110622
Nuclear repulsion energy	127.630673

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 MP4=FULL/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'	3146	3025
2	A'	3069	2951
3	A'	3058	2940
4	A'	3051	2934
5	A'	1572	1512
6	A'	1556	1496
7	A'	1542	1483
8	A'	1473	1416
9	A'	1462	1406
10	A'	1362	1310
11	A'	1167	1122
12	A'	1095	1053
13	A'	1067	1026
14	A'	923	887
15	A'	455	437
16	A'	271	260
17	A"	3137	3017
18	A"	3117	2997
19	A"	3097	2978
20	A"	1549	1490
21	A"	1343	1291
22	A"	1296	1246
23	A"	1225	1178
24	A"	916	881
25	A"	780	750
26	A"	240	231
27	A"	139	133

Unscaled Zero Point Vibrational Energy (zpe) 21552.8 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 20725.1 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 MP4=FULL/6-31G*

A	B	C
0.90270	0.12434	0.11649

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

Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.116	-0.787	0.000
C2	0.000	0.724	0.000
C3	-1.459	1.182	0.000
F4	1.469	-1.155	0.000
H5	-0.354	-1.224	0.893
H6	-0.354	-1.224	-0.893
H7	0.526	1.112	-0.883
H8	0.526	1.112	0.883
H9	-1.526	2.277	0.000
H10	-1.991	0.815	-0.888
H11	-1.991	0.815	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5155	2.5223	1.4017	1.0996	1.0996	2.1346	2.1346	3.4765	2.7925	2.7925
C2	1.5155		1.5295	2.3851	2.1716	2.1716	1.0988	1.0988	2.1772	2.1822	2.1822
C3	2.5223	1.5295		3.7468	2.7946	2.7946	2.1738	2.1738	1.0965	1.0983	1.0983
F4	1.4017	2.3851	3.7468		2.0307	2.0307	2.6098	2.6098	4.5550	4.0797	4.0797
H5	1.0996	2.1716	2.7946	2.0307		1.7861	3.0637	2.4965	3.7983	3.1639	2.6152
H6	1.0996	2.1716	2.7946	2.0307	1.7861		2.4965	3.0637	3.7983	2.6152	3.1639
H7	2.1346	1.0988	2.1738	2.6098	3.0637	2.4965		1.7657	2.5190	2.5350	3.0921
H8	2.1346	1.0988	2.1738	2.6098	2.4965	3.0637	1.7657		2.5190	3.0921	2.5350
H9	3.4765	2.1772	1.0965	4.5550	3.7983	3.7983	2.5190	2.5190		1.7726	1.7726
H10	2.7925	2.1822	1.0983	4.0797	3.1639	2.6152	2.5350	3.0921	1.7726		1.7754
H11	2.7925	2.1822	1.0983	4.0797	2.6152	3.1639	3.0921	2.5350	1.7726	1.7754

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.855		C1	C2	H7	108.417
C1	C2	H8	108.417		C2	C1	F4	109.627
C2	C1	H5	111.288		C2	C1	H6	111.288
C2	C3	H9	110.930		C2	C3	H10	111.223
C2	C3	H11	111.223		C3	C2	H7	110.530
C3	C2	H8	110.530		F4	C1	H5	107.951
F4	C1	H6	107.951		H5	C1	H6	108.617
H7	C2	H8	106.928		H9	C3	H10	107.727
H9	C3	H11	107.727		H10	C3	H11	107.847

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP4=FULL/6-31G*

	hartrees
Energy at 0K	-217.748099
Energy at 298.15K
HF Energy	-217.111044
Nuclear repulsion energy	130.280850

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 MP4=FULL/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	3161	3040
2	A	3140	3019
3	A	3114	2995
4	A	3100	2981
5	A	3063	2946
6	A	3059	2941
7	A	3052	2935
8	A	1567	1507
9	A	1557	1497
10	A	1543	1484
11	A	1529	1470
12	A	1467	1411
13	A	1454	1398
14	A	1415	1361
15	A	1331	1280
16	A	1292	1243
17	A	1211	1164
18	A	1151	1107
19	A	1117	1074
20	A	1004	965
21	A	943	907
22	A	902	867
23	A	789	759
24	A	489	470
25	A	325	312
26	A	239	230
27	A	152	146

Unscaled Zero Point Vibrational Energy (zpe) 21581.9 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 20753.1 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 MP4=FULL/6-31G*

A	B	C
0.47300	0.17344	0.14473

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

Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.799	0.525	0.294
C2	-0.596	0.667	-0.282
C3	-1.509	-0.491	0.120
F4	1.373	-0.670	-0.170
H5	1.454	1.352	-0.013
H6	0.774	0.477	1.392
H7	-0.517	0.726	-1.377
H8	-1.012	1.626	0.062
H9	-2.507	-0.382	-0.322
H10	-1.083	-1.443	-0.215
H11	-1.625	-0.536	1.212

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5157	2.5271	1.4041	1.0987	1.0997	2.1361	2.1325	3.4823	2.7699	2.8004
C2	1.5157		1.5283	2.3823	2.1776	2.1715	1.0992	1.1009	2.1800	2.1666	2.1766
C3	2.5271	1.5283		2.9017	3.4912	2.7865	2.1692	2.1753	1.0967	1.0955	1.0985
F4	1.4041	2.3823	2.9017		2.0295	2.0286	2.6411	3.3188	3.8929	2.5752	3.3036
H5	1.0987	2.1776	3.4912	2.0295		1.7894	2.4769	2.4821	4.3341	3.7799	3.8133
H6	1.0997	2.1715	2.7865	2.0286	1.7894		3.0652	2.5062	3.7996	3.1173	2.6101
H7	2.1361	1.0992	2.1692	2.6411	2.4769	3.0652		1.7680	2.5097	2.5248	3.0855
H8	2.1325	1.1009	2.1753	3.3188	2.4821	2.5062	1.7680		2.5325	3.0826	2.5246
H9	3.4823	2.1800	1.0967	3.8929	4.3341	3.7996	2.5097	2.5325		1.7785	1.7756
H10	2.7699	2.1666	1.0955	2.5752	3.7799	3.1173	2.5248	3.0826	1.7785		1.7751
H11	2.8004	2.1766	1.0985	3.3036	3.8133	2.6101	3.0855	2.5246	1.7756	1.7751

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.240		C1	C2	H7	108.504
C1	C2	H8	108.126		C2	C1	F4	109.297
C2	C1	H5	111.814		C2	C1	H6	111.263
C2	C3	H9	111.229		C2	C3	H10	110.236
C2	C3	H11	110.854		C3	C2	H7	110.225
C3	C2	H8	110.612		F4	C1	H5	107.739
F4	C1	H6	107.608		H5	C1	H6	108.968
H7	C2	H8	106.955		H9	C3	H10	108.438
H9	C3	H11	107.967		H10	C3	H11	108.009

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability