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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-217.457812
Energy at 298.15K	-217.465569
HF Energy	-217.081126
Nuclear repulsion energy	124.540854

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/LANL2DZ

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'	3133	3017	41.68
2	A'	3082	2969	52.86
3	A'	3061	2948	16.42
4	A'	3021	2910	31.92
5	A'	1552	1495	6.16
6	A'	1546	1488	4.24
7	A'	1537	1480	1.59
8	A'	1465	1411	11.54
9	A'	1439	1386	7.41
10	A'	1369	1319	1.36
11	A'	1159	1116	0.51
12	A'	1048	1009	6.07
13	A'	956	921	64.79
14	A'	894	861	19.93
15	A'	426	411	7.91
16	A'	258	248	6.26
17	A"	3166	3049	69.79
18	A"	3129	3013	34.91
19	A"	3109	2994	6.18
20	A"	1544	1487	9.99
21	A"	1333	1284	0.59
22	A"	1280	1233	0.01
23	A"	1178	1134	1.24
24	A"	924	890	1.51
25	A"	798	768	2.94
26	A"	228	219	0.00
27	A"	121	116	5.72

Unscaled Zero Point Vibrational Energy (zpe) 21377.3 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 20588.5 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/LANL2DZ

A	B	C
0.86818	0.11786	0.11041

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

Geometric Data calculated at MP2/LANL2DZ

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	-1.198	0.000
H5	-0.350	-1.242	0.906
H6	-0.350	-1.242	-0.906
H7	0.523	1.132	-0.893
H8	0.523	1.132	0.893
H9	-1.548	2.317	0.000
H10	-2.024	0.845	-0.896
H11	-2.024	0.845	0.896

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5410	2.5557	1.4868	1.1017	1.1017	2.1671	2.1671	3.5153	2.8193	2.8193
C2	1.5410		1.5639	2.4653	2.2115	2.2115	1.1046	1.1046	2.2069	2.2153	2.2153
C3	2.5557	1.5639		3.8579	2.8575	2.8575	2.2044	2.2044	1.1036	1.1057	1.1057
F4	1.4868	2.4653	3.8579		2.0772	2.0772	2.6864	2.6864	4.6647	4.1863	4.1863
H5	1.1017	2.2115	2.8575	2.0772		1.8126	3.1040	2.5297	3.8639	3.2261	2.6759
H6	1.1017	2.2115	2.8575	2.0772	1.8126		2.5297	3.1040	3.8639	2.6759	3.2261
H7	2.1671	1.1046	2.2044	2.6864	3.1040	2.5297		1.7850	2.5471	2.5623	3.1246
H8	2.1671	1.1046	2.2044	2.6864	2.5297	3.1040	1.7850		2.5471	3.1246	2.5623
H9	3.5153	2.2069	1.1036	4.6647	3.8639	3.8639	2.5471	2.5471		1.7878	1.7878
H10	2.8193	2.2153	1.1057	4.1863	3.2261	2.6759	2.5623	3.1246	1.7878		1.7915
H11	2.8193	2.2153	1.1057	4.1863	2.6759	3.2261	3.1246	2.5623	1.7878	1.7915

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.798		C1	C2	H7	108.881
C1	C2	H8	108.881		C2	C1	F4	109.008
C2	C1	H5	112.554		C2	C1	H6	112.554
C2	C3	H9	110.460		C2	C3	H10	110.992
C2	C3	H11	110.992		C3	C2	H7	110.206
C3	C2	H8	110.206		F4	C1	H5	105.774
F4	C1	H6	105.774		H5	C1	H6	110.706
H7	C2	H8	107.800		H9	C3	H10	108.035
H9	C3	H11	108.035		H10	C3	H11	108.213

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-217.457810
Energy at 298.15K
HF Energy	-217.080980
Nuclear repulsion energy	126.899087

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/LANL2DZ

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	3166	3049	49.82
2	A	3144	3028	33.99
3	A	3125	3010	57.85
4	A	3101	2987	18.59
5	A	3083	2970	40.39
6	A	3038	2926	25.04
7	A	3026	2914	35.85
8	A	1550	1493	6.27
9	A	1546	1489	8.15
10	A	1535	1479	5.07
11	A	1512	1456	5.39
12	A	1462	1408	8.27
13	A	1425	1372	3.65
14	A	1423	1370	6.26
15	A	1315	1267	0.36
16	A	1259	1213	0.61
17	A	1174	1130	2.31
18	A	1133	1091	4.27
19	A	1083	1043	10.43
20	A	953	918	14.20
21	A	916	882	47.28
22	A	867	835	10.74
23	A	779	750	3.08
24	A	463	446	5.47
25	A	312	300	2.38
26	A	213	205	2.83
27	A	130	125	4.17

Unscaled Zero Point Vibrational Energy (zpe) 21367.0 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 20578.6 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/LANL2DZ

A	B	C
0.45368	0.16180	0.13617

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.787	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	0.757	0.471	1.415
H7	-0.511	0.670	-1.409
H8	-1.055	1.633	-0.007
H9	-2.543	-0.413	-0.355
H10	-1.116	-1.478	-0.157
H11	-1.706	-0.501	1.225

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5410	2.5830	1.4902	1.1009	1.1019	2.1632	2.1535	3.5353	2.8328	2.8591
C2	1.5410		1.5602	2.4647	2.2142	2.2133	1.1054	1.1086	2.2047	2.2010	2.2105
C3	2.5830	1.5602		3.0239	3.5546	2.8208	2.2006	2.2021	1.1043	1.1029	1.1058
F4	1.4902	2.4647	3.0239		2.0744	2.0776	2.6802	3.4102	4.0048	2.6879	3.4548
H5	1.1009	2.2142	3.5546	2.0744		1.8157	2.5246	2.5152	4.3948	3.8514	3.8732
H6	1.1019	2.2133	2.8208	2.0776	1.8157		3.1026	2.5799	3.8476	3.1272	2.6547
H7	2.1632	1.1054	2.2006	2.6802	2.5246	3.1026		1.7861	2.5322	2.5592	3.1204
H8	2.1535	1.1086	2.2021	3.4102	2.5152	2.5799	1.7861		2.5533	3.1152	2.5487
H9	3.5353	2.2047	1.1043	4.0048	4.3948	3.8476	2.5322	2.5533		1.7916	1.7899
H10	2.8328	2.2010	1.1029	2.6879	3.8514	3.1272	2.5592	3.1152	1.7916		1.7914
H11	2.8591	2.2105	1.1058	3.4548	3.8732	2.6547	3.1204	2.5487	1.7899	1.7914

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.793		C1	C2	H7	108.535
C1	C2	H8	107.617		C2	C1	F4	108.792
C2	C1	H5	112.820		C2	C1	H6	112.688
C2	C3	H9	110.502		C2	C3	H10	110.299
C2	C3	H11	110.866		C3	C2	H7	110.119
C3	C2	H8	110.052		F4	C1	H5	105.381
F4	C1	H6	105.571		H5	C1	H6	111.033
H7	C2	H8	107.556		H9	C3	H10	108.527
H9	C3	H11	108.172		H10	C3	H11	108.397

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability