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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-217.850836
Energy at 298.15K	-217.858714
HF Energy	-217.132605
Nuclear repulsion energy	128.464474

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(2df,p)

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'	3206	3028	14.96
2	A'	3121	2948	22.67
3	A'	3107	2934	13.43
4	A'	3091	2920	26.48
5	A'	1556	1470	2.28
6	A'	1538	1453	4.67
7	A'	1523	1438	0.18
8	A'	1462	1381	17.12
9	A'	1434	1354	1.46
10	A'	1347	1273	0.69
11	A'	1159	1095	3.31
12	A'	1120	1058	84.81
13	A'	1073	1013	5.22
14	A'	917	866	8.16
15	A'	456	430	5.49
16	A'	264	249	2.64
17	A"	3200	3022	36.21
18	A"	3177	3001	7.94
19	A"	3146	2972	18.93
20	A"	1533	1448	6.74
21	A"	1339	1264	0.03
22	A"	1295	1223	0.67
23	A"	1217	1150	1.15
24	A"	904	854	1.73
25	A"	774	731	1.91
26	A"	239	226	0.00
27	A"	137	130	2.60

Unscaled Zero Point Vibrational Energy (zpe) 21666.5 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 20464.0 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(2df,p)

A	B	C
0.91038	0.12598	0.11797

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.132	-0.781	0.000
C2	0.000	0.728	0.000
C3	-1.464	1.158	0.000
F4	1.463	-1.139	0.000
H5	-0.341	-1.214	0.887
H6	-0.341	-1.214	-0.887
H7	0.516	1.121	-0.879
H8	0.516	1.121	0.879
H9	-1.552	2.244	0.000
H10	-1.986	0.782	-0.882
H11	-1.986	0.782	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5141	2.5108	1.3788	1.0945	1.0945	2.1303	2.1303	3.4620	2.7756	2.7756
C2	1.5141		1.5260	2.3717	2.1615	2.1615	1.0925	1.0925	2.1700	2.1738	2.1738
C3	2.5108	1.5260		3.7207	2.7700	2.7700	2.1663	2.1663	1.0901	1.0918	1.0918
F4	1.3788	2.3717	3.7207		2.0117	2.0117	2.6039	2.6039	4.5319	4.0452	4.0452
H5	1.0945	2.1615	2.7700	2.0117		1.7745	3.0506	2.4873	3.7699	3.1336	2.5862
H6	1.0945	2.1615	2.7700	2.0117	1.7745		2.4873	3.0506	3.7699	2.5862	3.1336
H7	2.1303	1.0925	2.1663	2.6039	3.0506	2.4873		1.7580	2.5116	2.5246	3.0781
H8	2.1303	1.0925	2.1663	2.6039	2.4873	3.0506	1.7580		2.5116	3.0781	2.5246
H9	3.4620	2.1700	1.0901	4.5319	3.7699	3.7699	2.5116	2.5116		1.7623	1.7623
H10	2.7756	2.1738	1.0918	4.0452	3.1336	2.5862	2.5246	3.0781	1.7623		1.7643
H11	2.7756	2.1738	1.0918	4.0452	2.5862	3.1336	3.0781	2.5246	1.7623	1.7643

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.361		C1	C2	H7	108.548
C1	C2	H8	108.548		C2	C1	F4	110.049
C2	C1	H5	110.892		C2	C1	H6	110.892
C2	C3	H9	111.001		C2	C3	H10	111.196
C2	C3	H11	111.196		C3	C2	H7	110.558
C3	C2	H8	110.558		F4	C1	H5	108.303
F4	C1	H6	108.303		H5	C1	H6	108.316
H7	C2	H8	107.140		H9	C3	H10	107.745
H9	C3	H11	107.745		H10	C3	H11	107.794

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-217.851835
Energy at 298.15K
HF Energy	-217.132855
Nuclear repulsion energy	131.191324

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(2df,p)

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	3219	3040	11.71
2	A	3202	3024	23.56
3	A	3170	2994	20.47
4	A	3155	2980	28.72
5	A	3112	2940	20.68
6	A	3111	2938	5.86
7	A	3095	2924	33.84
8	A	1551	1465	1.23
9	A	1540	1455	6.56
10	A	1527	1442	5.96
11	A	1504	1420	2.27
12	A	1458	1377	12.82
13	A	1429	1349	4.49
14	A	1394	1317	0.13
15	A	1321	1248	1.26
16	A	1300	1228	1.39
17	A	1201	1134	1.25
18	A	1149	1086	28.72
19	A	1125	1062	29.36
20	A	1006	950	29.42
21	A	933	881	2.54
22	A	903	853	3.44
23	A	780	737	0.63
24	A	484	457	2.86
25	A	320	302	1.11
26	A	233	220	1.95
27	A	150	142	1.97

Unscaled Zero Point Vibrational Energy (zpe) 21685.4 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 20481.9 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 MP2/6-31G(2df,p)

A	B	C
0.47781	0.17630	0.14691

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.802	0.512	0.292
C2	-0.592	0.673	-0.277
C3	-1.498	-0.488	0.119
F4	1.355	-0.666	-0.173
H5	1.456	1.336	-0.005
H6	0.773	0.464	1.385
H7	-0.516	0.741	-1.366
H8	-1.000	1.624	0.076
H9	-2.490	-0.387	-0.323
H10	-1.068	-1.431	-0.216
H11	-1.616	-0.538	1.203

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5136	2.5139	1.3820	1.0933	1.0946	2.1299	2.1278	3.4671	2.7440	2.7888
C2	1.5136		1.5254	2.3647	2.1693	2.1613	1.0929	1.0938	2.1747	2.1584	2.1697
C3	2.5139	1.5254		2.8735	3.4741	2.7694	2.1627	2.1707	1.0902	1.0896	1.0920
F4	1.3820	2.3647	2.8735		2.0116	2.0102	2.6269	3.2939	3.8576	2.5410	3.2766
H5	1.0933	2.1693	3.4741	2.0116		1.7778	2.4686	2.4736	4.3173	3.7512	3.7958
H6	1.0946	2.1613	2.7694	2.0102	1.7778		3.0506	2.4908	3.7802	3.0892	2.5971
H7	2.1299	1.0929	2.1627	2.6269	2.4686	3.0506		1.7588	2.5009	2.5186	3.0729
H8	2.1278	1.0938	2.1707	3.2939	2.4736	2.4908	1.7588		2.5349	3.0702	2.5148
H9	3.4671	2.1747	1.0902	3.8576	4.3173	3.7802	2.5009	2.5349		1.7675	1.7651
H10	2.7440	2.1584	1.0896	2.5410	3.7512	3.0892	2.5186	3.0702	1.7675		1.7644
H11	2.7888	2.1697	1.0920	3.2766	3.7958	2.5971	3.0729	2.5148	1.7651	1.7644

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.623		C1	C2	H7	108.517
C1	C2	H8	108.311		C2	C1	F4	109.419
C2	C1	H5	111.615		C2	C1	H6	110.897
C2	C3	H9	111.407		C2	C3	H10	110.139
C2	C3	H11	110.896		C3	C2	H7	110.284
C3	C2	H8	110.867		F4	C1	H5	108.148
F4	C1	H6	107.966		H5	C1	H6	108.688
H7	C2	H8	107.092		H9	C3	H10	108.362
H9	C3	H11	107.970		H10	C3	H11	107.952

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability