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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-217.461371
Energy at 298.15K	-217.469129
HF Energy	-217.081707
Nuclear repulsion energy	124.559205

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/SDD

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'	3132	3023	41.05
2	A'	3081	2974	52.46
3	A'	3060	2954	16.04
4	A'	3020	2916	31.59
5	A'	1552	1498	6.44
6	A'	1545	1492	3.98
7	A'	1537	1484	1.58
8	A'	1464	1414	11.52
9	A'	1439	1389	7.38
10	A'	1369	1321	1.36
11	A'	1159	1118	0.52
12	A'	1048	1011	6.00
13	A'	956	923	64.95
14	A'	894	863	20.03
15	A'	426	412	7.91
16	A'	258	249	6.26
17	A"	3164	3054	68.63
18	A"	3127	3019	34.33
19	A"	3108	3000	5.82
20	A"	1544	1491	10.00
21	A"	1333	1287	0.60
22	A"	1280	1236	0.01
23	A"	1177	1136	1.22
24	A"	924	892	1.53
25	A"	797	770	2.95
26	A"	228	220	0.00
27	A"	121	117	5.71

Unscaled Zero Point Vibrational Energy (zpe) 21371.5 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 20629.9 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/SDD

A	B	C
0.86826	0.11792	0.11045

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	-0.794	0.000
C2	0.000	0.744	0.000
C3	-1.491	1.215	0.000
F4	1.519	-1.197	0.000
H5	-0.350	-1.242	0.906
H6	-0.350	-1.242	-0.906
H7	0.522	1.132	-0.893
H8	0.522	1.132	0.893
H9	-1.548	2.317	0.000
H10	-2.023	0.845	-0.896
H11	-2.023	0.845	0.896

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5406	2.5548	1.4869	1.1016	1.1016	2.1668	2.1668	3.5144	2.8182	2.8182
C2	1.5406		1.5635	2.4650	2.2111	2.2111	1.1045	1.1045	2.2064	2.2148	2.2148
C3	2.5548	1.5635		3.8571	2.8564	2.8564	2.2040	2.2040	1.1035	1.1056	1.1056
F4	1.4869	2.4650	3.8571		2.0773	2.0773	2.6861	2.6861	4.6639	4.1852	4.1852
H5	1.1016	2.2111	2.8564	2.0773		1.8127	3.1037	2.5293	3.8628	3.2250	2.6746
H6	1.1016	2.2111	2.8564	2.0773	1.8127		2.5293	3.1037	3.8628	2.6746	3.2250
H7	2.1668	1.1045	2.2040	2.6861	3.1037	2.5293		1.7851	2.5467	2.5617	3.1242
H8	2.1668	1.1045	2.2040	2.6861	2.5293	3.1037	1.7851		2.5467	3.1242	2.5617
H9	3.5144	2.2064	1.1035	4.6639	3.8628	3.8628	2.5467	2.5467		1.7877	1.7877
H10	2.8182	2.2148	1.1056	4.1852	3.2250	2.6746	2.5617	3.1242	1.7877		1.7914
H11	2.8182	2.2148	1.1056	4.1852	2.6746	3.2250	3.1242	2.5617	1.7877	1.7914

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.775		C1	C2	H7	108.883
C1	C2	H8	108.883		C2	C1	F4	109.005
C2	C1	H5	112.549		C2	C1	H6	112.549
C2	C3	H9	110.457		C2	C3	H10	110.988
C2	C3	H11	110.988		C3	C2	H7	110.208
C3	C2	H8	110.208		F4	C1	H5	105.775
F4	C1	H6	105.775		H5	C1	H6	110.716
H7	C2	H8	107.813		H9	C3	H10	108.038
H9	C3	H11	108.038		H10	C3	H11	108.219

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-217.461362
Energy at 298.15K
HF Energy	-217.081546
Nuclear repulsion energy	126.916967

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/SDD

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	3165	3055	48.98
2	A	3143	3034	33.25
3	A	3124	3016	56.72
4	A	3100	2992	18.75
5	A	3082	2975	39.82
6	A	3037	2931	24.61
7	A	3025	2920	35.58
8	A	1550	1497	6.51
9	A	1546	1493	8.06
10	A	1535	1482	4.92
11	A	1511	1459	5.42
12	A	1462	1411	8.26
13	A	1425	1375	3.73
14	A	1422	1373	6.14
15	A	1315	1270	0.36
16	A	1259	1215	0.60
17	A	1173	1133	2.30
18	A	1132	1093	4.27
19	A	1083	1045	10.42
20	A	953	920	14.21
21	A	916	884	47.31
22	A	867	837	10.88
23	A	779	752	3.08
24	A	463	447	5.47
25	A	312	301	2.37
26	A	213	206	2.83
27	A	130	126	4.17

Unscaled Zero Point Vibrational Energy (zpe) 21360.8 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 20619.6 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/SDD

A	B	C
0.45378	0.16187	0.13622

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

Geometric Data calculated at MP2/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.786	0.566	0.318
C2	-0.617	0.660	-0.309
C3	-1.555	-0.507	0.129
F4	1.449	-0.676	-0.172
H5	1.448	1.390	0.011
H6	0.756	0.471	1.415
H7	-0.511	0.669	-1.409
H8	-1.055	1.633	-0.007
H9	-2.542	-0.413	-0.355
H10	-1.116	-1.478	-0.156
H11	-1.706	-0.501	1.224

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5406	2.5822	1.4903	1.1009	1.1019	2.1628	2.1531	3.5345	2.8318	2.8583
C2	1.5406		1.5598	2.4644	2.2138	2.2129	1.1053	1.1085	2.2043	2.2005	2.2100
C3	2.5822	1.5598		3.0233	3.5539	2.8198	2.2002	2.2018	1.1042	1.1028	1.1057
F4	1.4903	2.4644	3.0233		2.0744	2.0776	2.6797	3.4098	4.0041	2.6870	3.4543
H5	1.1009	2.2138	3.5539	2.0744		1.8158	2.5243	2.5147	4.3940	3.8505	3.8723
H6	1.1019	2.2129	2.8198	2.0776	1.8158		3.1022	2.5795	3.8467	3.1260	2.6536
H7	2.1628	1.1053	2.2002	2.6797	2.5243	3.1022		1.7861	2.5318	2.5588	3.1200
H8	2.1531	1.1085	2.2018	3.4098	2.5147	2.5795	1.7861		2.5530	3.1148	2.5481
H9	3.5345	2.2043	1.1042	4.0041	4.3940	3.8467	2.5318	2.5530		1.7915	1.7898
H10	2.8318	2.2005	1.1028	2.6870	3.8505	3.1260	2.5588	3.1148	1.7915		1.7913
H11	2.8583	2.2100	1.1057	3.4543	3.8723	2.6536	3.1200	2.5481	1.7898	1.7913

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.786		C1	C2	H7	108.535
C1	C2	H8	107.611		C2	C1	F4	108.788
C2	C1	H5	112.819		C2	C1	H6	112.685
C2	C3	H9	110.502		C2	C3	H10	110.290
C2	C3	H11	110.861		C3	C2	H7	110.122
C3	C2	H8	110.053		F4	C1	H5	105.379
F4	C1	H6	105.568		H5	C1	H6	111.044
H7	C2	H8	107.564		H9	C3	H10	108.533
H9	C3	H11	108.175		H10	C3	H11	108.404

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability