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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-44.934097
Energy at 298.15K	-44.941919
HF Energy	-44.401746
Nuclear repulsion energy	74.122402

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-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'	3187	3026	34.78
2	A'	3117	2960	42.15
3	A'	3110	2952	36.92
4	A'	3087	2931	27.67
5	A'	1546	1468	1.23
6	A'	1539	1461	8.79
7	A'	1523	1446	0.45
8	A'	1464	1390	16.01
9	A'	1447	1374	7.32
10	A'	1351	1282	1.79
11	A'	1164	1106	0.71
12	A'	1084	1029	41.33
13	A'	1052	998	77.58
14	A'	916	870	9.67
15	A'	448	425	7.45
16	A'	265	252	3.88
17	A"	3199	3037	105.70
18	A"	3179	3018	0.13
19	A"	3168	3008	11.96
20	A"	1531	1454	8.89
21	A"	1342	1275	0.42
22	A"	1286	1221	0.51
23	A"	1208	1147	1.30
24	A"	912	865	2.03
25	A"	776	736	2.46
26	A"	231	219	0.01
27	A"	131	125	3.96

Unscaled Zero Point Vibrational Energy (zpe) 21630.7 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 20536.2 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/CEP-31G*

A	B	C
0.88402	0.12244	0.11465

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.126	-0.784	0.000
C2	0.000	0.742	0.000
C3	-1.488	1.167	0.000
F4	1.490	-1.156	0.000
H5	-0.332	-1.229	0.902
H6	-0.332	-1.229	-0.902
H7	0.515	1.139	-0.892
H8	0.515	1.139	0.892
H9	-1.579	2.267	0.000
H10	-2.011	0.782	-0.895
H11	-2.011	0.782	0.895

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5313	2.5322	1.4139	1.1046	1.1046	2.1555	2.1555	3.4952	2.7964	2.7964
C2	1.5313		1.5476	2.4124	2.1923	2.1923	1.1041	1.1041	2.1952	2.2014	2.2014
C3	2.5322	1.5476		3.7766	2.8089	2.8089	2.1932	2.1932	1.1038	1.1054	1.1054
F4	1.4139	2.4124	3.7766		2.0340	2.0340	2.6475	2.6475	4.5968	4.1002	4.1002
H5	1.1046	2.1923	2.8089	2.0340		1.8040	3.0888	2.5142	3.8195	3.1767	2.6199
H6	1.1046	2.1923	2.8089	2.0340	1.8040		2.5142	3.0888	3.8195	2.6199	3.1767
H7	2.1555	1.1041	2.1932	2.6475	3.0888	2.5142		1.7846	2.5405	2.5513	3.1148
H8	2.1555	1.1041	2.1932	2.6475	2.5142	3.0888	1.7846		2.5405	3.1148	2.5513
H9	3.4952	2.1952	1.1038	4.5968	3.8195	3.8195	2.5405	2.5405		1.7866	1.7866
H10	2.7964	2.2014	1.1054	4.1002	3.1767	2.6199	2.5513	3.1148	1.7866		1.7892
H11	2.7964	2.2014	1.1054	4.1002	2.6199	3.1767	3.1148	2.5513	1.7866	1.7892

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.654		C1	C2	H7	108.659
C1	C2	H8	108.659		C2	C1	F4	109.922
C2	C1	H5	111.522		C2	C1	H6	111.522
C2	C3	H9	110.656		C2	C3	H10	111.055
C2	C3	H11	111.055		C3	C2	H7	110.482
C3	C2	H8	110.482		F4	C1	H5	107.093
F4	C1	H6	107.093		H5	C1	H6	109.495
H7	C2	H8	107.828		H9	C3	H10	107.945
H9	C3	H11	107.945		H10	C3	H11	108.055

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-44.934410
Energy at 298.15K
HF Energy	-44.401869
Nuclear repulsion energy	75.471689

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-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	3200	3038	38.39
2	A	3189	3028	80.72
3	A	3181	3020	25.25
4	A	3164	3004	10.33
5	A	3110	2953	56.40
6	A	3098	2942	21.71
7	A	3090	2933	33.04
8	A	1546	1468	1.16
9	A	1535	1457	10.17
10	A	1524	1447	7.55
11	A	1504	1428	3.53
12	A	1453	1380	12.21
13	A	1450	1377	7.15
14	A	1397	1326	1.60
15	A	1325	1258	1.32
16	A	1283	1218	0.92
17	A	1196	1136	1.36
18	A	1143	1085	5.57
19	A	1107	1051	47.37
20	A	989	939	59.46
21	A	936	889	4.83
22	A	897	851	5.35
23	A	777	737	0.93
24	A	476	452	4.14
25	A	317	301	1.37
26	A	224	213	1.90
27	A	141	134	2.88

Unscaled Zero Point Vibrational Energy (zpe) 21626.6 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 20532.3 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-31G*

A	B	C
0.47057	0.16750	0.14106

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.801	0.523	0.307
C2	-0.602	0.666	-0.292
C3	-1.537	-0.492	0.122
F4	1.404	-0.665	-0.175
H5	1.461	1.358	0.012
H6	0.770	0.441	1.408
H7	-0.511	0.714	-1.392
H8	-1.013	1.635	0.052
H9	-2.541	-0.360	-0.320
H10	-1.131	-1.458	-0.221
H11	-1.647	-0.534	1.221

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5318	2.5562	1.4166	1.1039	1.1047	2.1544	2.1426	3.5133	2.8175	2.8190
C2	1.5318		1.5451	2.4096	2.1967	2.1953	1.1047	1.1072	2.1942	2.1904	2.1955
C3	2.5562	1.5451		2.9612	3.5248	2.8011	2.1907	2.1919	1.1044	1.1030	1.1057
F4	1.4166	2.4096	2.9612		2.0319	2.0322	2.6545	3.3436	3.9591	2.6564	3.3578
H5	1.1039	2.1967	3.5248	2.0319		1.8077	2.5043	2.4895	4.3677	3.8344	3.8340
H6	1.1047	2.1953	2.8011	2.0322	1.8077		3.0904	2.5380	3.8192	3.1418	2.6123
H7	2.1544	1.1047	2.1907	2.6545	2.5043	3.0904		1.7843	2.5346	2.5446	3.1104
H8	2.1426	1.1072	2.1919	3.3436	2.4895	2.5380	1.7843		2.5405	3.1076	2.5439
H9	3.5133	2.1942	1.1044	3.9591	4.3677	3.8192	2.5346	2.5405		1.7901	1.7901
H10	2.8175	2.1904	1.1030	2.6564	3.8344	3.1418	2.5446	3.1076	1.7901		1.7893
H11	2.8190	2.1955	1.1057	3.3578	3.8340	2.6123	3.1104	2.5439	1.7901	1.7893

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.354		C1	C2	H7	108.514
C1	C2	H8	107.471		C2	C1	F4	109.562
C2	C1	H5	111.884		C2	C1	H6	111.729
C2	C3	H9	110.719		C2	C3	H10	110.502
C2	C3	H11	110.744		C3	C2	H7	110.423
C3	C2	H8	110.366		F4	C1	H5	106.785
F4	C1	H6	106.764		H5	C1	H6	109.866
H7	C2	H8	107.544		H9	C3	H10	108.382
H9	C3	H11	108.189		H10	C3	H11	108.215

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability