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

Energy calculated at MP2=FULL/6-311+G(3df,2p)

	hartrees
Energy at 0K	-218.057536
Energy at 298.15K	-218.065424
HF Energy	-217.193353
Nuclear repulsion energy	128.713178

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=FULL/6-311+G(3df,2p)

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'	3181	2998	18.59
2	A'	3100	2922	38.74
3	A'	3088	2911	18.87
4	A'	3083	2906	10.98
5	A'	1544	1456	5.05
6	A'	1530	1443	4.93
7	A'	1515	1428	0.34
8	A'	1444	1361	14.46
9	A'	1426	1345	1.32
10	A'	1346	1268	0.55
11	A'	1160	1093	1.39
12	A'	1092	1029	78.49
13	A'	1064	1003	40.43
14	A'	918	866	7.68
15	A'	459	433	6.55
16	A'	269	254	3.46
17	A"	3174	2992	52.43
18	A"	3157	2976	3.02
19	A"	3138	2958	2.87
20	A"	1526	1438	7.55
21	A"	1336	1259	0.01
22	A"	1290	1216	0.62
23	A"	1209	1140	0.99
24	A"	907	855	1.09
25	A"	774	730	1.78
26	A"	238	224	0.01
27	A"	136	128	3.41

Unscaled Zero Point Vibrational Energy (zpe) 21551.0 cm^-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 20316.1 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=FULL/6-311+G(3df,2p)

A	B	C
0.91508	0.12656	0.11852

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

Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.128	-0.768	0.000
C2	0.000	0.732	0.000
C3	-1.462	1.145	0.000
F4	1.464	-1.140	0.000
H5	-0.333	-1.202	0.887
H6	-0.333	-1.202	-0.887
H7	0.510	1.128	-0.877
H8	0.510	1.128	0.877
H9	-1.563	2.227	0.000
H10	-1.979	0.765	-0.880
H11	-1.979	0.765	0.880

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5050	2.4877	1.3875	1.0897	1.0897	2.1235	2.1235	3.4391	2.7500	2.7500
C2	1.5050		1.5198	2.3765	2.1535	2.1535	1.0890	1.0890	2.1630	2.1659	2.1659
C3	2.4877	1.5198		3.7134	2.7519	2.7519	2.1583	2.1583	1.0864	1.0885	1.0885
F4	1.3875	2.3765	3.7134		2.0053	2.0053	2.6125	2.6125	4.5279	4.0325	4.0325
H5	1.0897	2.1535	2.7519	2.0053		1.7732	3.0416	2.4781	3.7495	3.1145	2.5653
H6	1.0897	2.1535	2.7519	2.0053	1.7732		2.4781	3.0416	3.7495	2.5653	3.1145
H7	2.1235	1.0890	2.1583	2.6125	3.0416	2.4781		1.7540	2.5044	2.5148	3.0676
H8	2.1235	1.0890	2.1583	2.6125	2.4781	3.0416	1.7540		2.5044	3.0676	2.5148
H9	3.4391	2.1630	1.0864	4.5279	3.7495	3.7495	2.5044	2.5044		1.7559	1.7559
H10	2.7500	2.1659	1.0885	4.0325	3.1145	2.5653	2.5148	3.0676	1.7559		1.7592
H11	2.7500	2.1659	1.0885	4.0325	2.5653	3.1145	3.0676	2.5148	1.7559	1.7592

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.660		C1	C2	H7	108.839
C1	C2	H8	108.839		C2	C1	F4	110.431
C2	C1	H5	111.188		C2	C1	H6	111.188
C2	C3	H9	111.094		C2	C3	H10	111.200
C2	C3	H11	111.200		C3	C2	H7	110.562
C3	C2	H8	110.562		F4	C1	H5	107.488
F4	C1	H6	107.488		H5	C1	H6	108.910
H7	C2	H8	107.290		H9	C3	H10	107.679
H9	C3	H11	107.679		H10	C3	H11	107.820

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311+G(3df,2p)

	hartrees
Energy at 0K	-218.057894
Energy at 298.15K
HF Energy	-217.193373
Nuclear repulsion energy	131.122321

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=FULL/6-311+G(3df,2p)

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	3188	3005	14.63
2	A	3173	2991	32.08
3	A	3160	2979	28.52
4	A	3137	2957	10.95
5	A	3094	2917	32.98
6	A	3087	2910	22.54
7	A	3084	2907	9.95
8	A	1539	1451	2.65
9	A	1532	1444	8.42
10	A	1520	1433	6.68
11	A	1493	1408	3.63
12	A	1442	1359	9.66
13	A	1425	1344	4.33
14	A	1392	1313	0.04
15	A	1318	1243	1.68
16	A	1295	1221	1.42
17	A	1193	1125	1.27
18	A	1140	1075	8.60
19	A	1115	1051	51.38
20	A	996	939	47.72
21	A	934	880	2.51
22	A	902	850	4.50
23	A	778	733	0.64
24	A	486	458	4.15
25	A	324	305	1.15
26	A	227	214	1.77
27	A	147	138	2.38

Unscaled Zero Point Vibrational Energy (zpe) 21558.5 cm^-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 20323.2 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=FULL/6-311+G(3df,2p)

A	B	C
0.48771	0.17280	0.14569

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

Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.787	0.511	0.301
C2	-0.591	0.654	-0.287
C3	-1.513	-0.483	0.118
F4	1.385	-0.651	-0.173
H5	1.433	1.342	0.024
H6	0.748	0.432	1.387
H7	-0.504	0.709	-1.371
H8	-0.994	1.611	0.049
H9	-2.503	-0.358	-0.311
H10	-1.117	-1.437	-0.218
H11	-1.621	-0.527	1.201

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5048	2.5117	1.3899	1.0883	1.0898	2.1219	2.1087	3.4577	2.7728	2.7717
C2	1.5048		1.5184	2.3706	2.1600	2.1549	1.0896	1.0912	2.1638	2.1575	2.1600
C3	2.5117	1.5184		2.9167	3.4661	2.7493	2.1579	2.1579	1.0869	1.0865	1.0888
F4	1.3899	2.3706	2.9167		2.0035	2.0033	2.6181	3.2902	3.9014	2.6225	3.3067
H5	1.0883	2.1600	3.4661	2.0035		1.7758	2.4698	2.4421	4.3007	3.7793	3.7680
H6	1.0898	2.1549	2.7493	2.0033	1.7758		3.0420	2.4931	3.7525	3.0901	2.5622
H7	2.1219	1.0896	2.1579	2.6181	2.4698	3.0420		1.7522	2.5019	2.5127	3.0641
H8	2.1087	1.0912	2.1579	3.2902	2.4421	2.4931	1.7522		2.5068	3.0621	2.5073
H9	3.4577	2.1638	1.0869	3.9014	4.3007	3.7525	2.5019	2.5068		1.7593	1.7589
H10	2.7728	2.1575	1.0865	2.6225	3.7793	3.0901	2.5127	3.0621	1.7593		1.7592
H11	2.7717	2.1600	1.0888	3.3067	3.7680	2.5622	3.0641	2.5073	1.7589	1.7592

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.366		C1	C2	H7	108.689
C1	C2	H8	107.572		C2	C1	F4	109.893
C2	C1	H5	111.810		C2	C1	H6	111.301
C2	C3	H9	111.230		C2	C3	H10	110.748
C2	C3	H11	110.810		C3	C2	H7	110.592
C3	C2	H8	110.498		F4	C1	H5	107.262
F4	C1	H6	107.154		H5	C1	H6	109.231
H7	C2	H8	106.923		H9	C3	H10	108.089
H9	C3	H11	107.885		H10	C3	H11	107.950

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability