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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-217.674172
Energy at 298.15K	-217.682081
HF Energy	-217.111149
Nuclear repulsion energy	127.927645

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*

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'	3203	3021	21.20
2	A'	3123	2945	29.50
3	A'	3108	2931	26.32
4	A'	3104	2927	16.81
5	A'	1592	1501	1.15
6	A'	1573	1483	6.11
7	A'	1560	1471	0.70
8	A'	1486	1402	19.08
9	A'	1475	1391	3.71
10	A'	1374	1296	1.45
11	A'	1179	1112	1.31
12	A'	1110	1047	64.35
13	A'	1081	1020	26.36
14	A'	933	880	9.10
15	A'	459	433	6.25
16	A'	274	258	3.56
17	A"	3196	3014	58.96
18	A"	3177	2996	11.56
19	A"	3157	2977	12.83
20	A"	1567	1478	7.97
21	A"	1358	1281	0.31
22	A"	1310	1235	0.09
23	A"	1236	1166	1.49
24	A"	926	873	1.99
25	A"	789	744	1.71
26	A"	243	229	0.00
27	A"	140	132	3.09

Unscaled Zero Point Vibrational Energy (zpe) 21866.8 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 20620.4 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*

A	B	C
0.90732	0.12486	0.11697

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.116	-0.785	0.000
C2	0.000	0.723	0.000
C3	-1.457	1.180	0.000
F4	1.466	-1.153	0.000
H5	-0.352	-1.220	0.890
H6	-0.352	-1.220	-0.890
H7	0.524	1.109	-0.880
H8	0.524	1.109	0.880
H9	-1.524	2.270	0.000
H10	-1.986	0.813	-0.885
H11	-1.986	0.813	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5126	2.5166	1.3998	1.0955	1.0955	2.1283	2.1283	3.4675	2.7845	2.7845
C2	1.5126		1.5266	2.3807	2.1662	2.1662	1.0947	1.0947	2.1716	2.1760	2.1760
C3	2.5166	1.5266		3.7395	2.7879	2.7879	2.1686	2.1686	1.0926	1.0943	1.0943
F4	1.3998	2.3807	3.7395		2.0257	2.0257	2.6033	2.6033	4.5449	4.0699	4.0699
H5	1.0955	2.1662	2.7879	2.0257		1.7802	3.0539	2.4886	3.7880	3.1549	2.6083
H6	1.0955	2.1662	2.7879	2.0257	1.7802		2.4886	3.0539	3.7880	2.6083	3.1549
H7	2.1283	1.0947	2.1686	2.6033	3.0539	2.4886		1.7603	2.5133	2.5274	3.0826
H8	2.1283	1.0947	2.1686	2.6033	2.4886	3.0539	1.7603		2.5133	3.0826	2.5274
H9	3.4675	2.1716	1.0926	4.5449	3.7880	3.7880	2.5133	2.5133		1.7665	1.7665
H10	2.7845	2.1760	1.0943	4.0699	3.1549	2.6083	2.5274	3.0826	1.7665		1.7694
H11	2.7845	2.1760	1.0943	4.0699	2.6083	3.1549	3.0826	2.5274	1.7665	1.7694

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.796		C1	C2	H7	108.363
C1	C2	H8	108.363		C2	C1	F4	109.597
C2	C1	H5	111.302		C2	C1	H6	111.302
C2	C3	H9	110.932		C2	C3	H10	111.176
C2	C3	H11	111.176		C3	C2	H7	110.564
C3	C2	H8	110.564		F4	C1	H5	107.922
F4	C1	H6	107.922		H5	C1	H6	108.676
H7	C2	H8	107.033		H9	C3	H10	107.755
H9	C3	H11	107.755		H10	C3	H11	107.891

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-217.675106
Energy at 298.15K
HF Energy	-217.111557
Nuclear repulsion energy	130.581465

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*

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	3218	3035	16.76
2	A	3197	3015	34.09
3	A	3173	2992	46.43
4	A	3159	2979	13.02
5	A	3112	2935	13.13
6	A	3111	2934	38.73
7	A	3105	2928	19.43
8	A	1586	1496	0.48
9	A	1574	1485	8.19
10	A	1562	1473	6.92
11	A	1544	1456	2.20
12	A	1482	1397	11.39
13	A	1467	1384	10.25
14	A	1428	1347	0.86
15	A	1344	1268	0.78
16	A	1307	1233	0.66
17	A	1222	1152	1.81
18	A	1163	1097	9.36
19	A	1131	1067	38.68
20	A	1016	959	40.59
21	A	954	899	3.50
22	A	913	861	4.05
23	A	797	752	0.51
24	A	494	466	3.52
25	A	328	309	1.35
26	A	241	227	2.28
27	A	152	143	2.41

Unscaled Zero Point Vibrational Energy (zpe) 21890.1 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 20642.4 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*

A	B	C
0.47491	0.17425	0.14533

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

Geometric Data calculated at MP2/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.797	0.525	0.293
C2	-0.595	0.666	-0.281
C3	-1.505	-0.490	0.120
F4	1.370	-0.669	-0.170
H5	1.450	1.348	-0.015
H6	0.774	0.478	1.387
H7	-0.516	0.723	-1.372
H8	-1.011	1.622	0.060
H9	-2.500	-0.381	-0.320
H10	-1.081	-1.438	-0.216
H11	-1.621	-0.536	1.208

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5126	2.5219	1.4024	1.0947	1.0956	2.1294	2.1279	3.4734	2.7637	2.7941
C2	1.5126		1.5250	2.3781	2.1725	2.1666	1.0952	1.0969	2.1737	2.1603	2.1710
C3	2.5219	1.5250		2.8950	3.4828	2.7816	2.1629	2.1698	1.0930	1.0916	1.0945
F4	1.4024	2.3781	2.8950		2.0241	2.0234	2.6340	3.3120	3.8829	2.5690	3.2949
H5	1.0947	2.1725	3.4828	2.0241		1.7830	2.4691	2.4778	4.3224	3.7692	3.8043
H6	1.0956	2.1666	2.7816	2.0234	1.7830		3.0556	2.5015	3.7909	3.1117	2.6067
H7	2.1294	1.0952	2.1629	2.6340	2.4691	3.0556		1.7618	2.5024	2.5153	3.0760
H8	2.1279	1.0969	2.1698	3.3120	2.4778	2.5015	1.7618		2.5245	3.0731	2.5191
H9	3.4734	2.1737	1.0930	3.8829	4.3224	3.7909	2.5024	2.5245		1.7719	1.7696
H10	2.7637	2.1603	1.0916	2.5690	3.7692	3.1117	2.5153	3.0731	1.7719		1.7696
H11	2.7941	2.1710	1.0945	3.2949	3.8043	2.6067	3.0760	2.5191	1.7696	1.7696

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.241		C1	C2	H7	108.418
C1	C2	H8	108.205		C2	C1	F4	109.280
C2	C1	H5	111.860		C2	C1	H6	111.332
C2	C3	H9	111.180		C2	C3	H10	110.203
C2	C3	H11	110.874		C3	C2	H7	110.192
C3	C2	H8	110.639		F4	C1	H5	107.666
F4	C1	H6	107.558		H5	C1	H6	108.985
H7	C2	H8	106.968		H9	C3	H10	108.406
H9	C3	H11	107.986		H10	C3	H11	108.088

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability