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

Energy calculated at MP3=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.845708
Energy at 298.15K	-217.853545
HF Energy	-217.141575
Nuclear repulsion energy	127.263170

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 MP3=FULL/aug-cc-pVDZ

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'	3154	3154	27.87
2	A'	3086	3086	58.34
3	A'	3081	3081	1.35
4	A'	3063	3063	19.17
5	A'	1518	1518	3.28
6	A'	1507	1507	3.79
7	A'	1491	1491	0.74
8	A'	1439	1439	13.18
9	A'	1413	1413	1.72
10	A'	1333	1333	0.94
11	A'	1148	1148	1.93
12	A'	1090	1090	86.76
13	A'	1055	1055	32.16
14	A'	906	906	6.71
15	A'	451	451	6.51
16	A'	269	269	3.85
17	A"	3152	3152	78.25
18	A"	3135	3135	0.91
19	A"	3120	3120	1.80
20	A"	1498	1498	5.82
21	A"	1319	1319	0.00
22	A"	1273	1273	0.67
23	A"	1194	1194	1.48
24	A"	893	893	1.06
25	A"	762	762	1.05
26	A"	228	228	0.01
27	A"	127	127	3.57

Unscaled Zero Point Vibrational Energy (zpe) 21352.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21352.6 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 MP3=FULL/aug-cc-pVDZ

A	B	C
0.89557	0.12366	0.11585

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

Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.126	-0.780	0.000
C2	0.000	0.736	0.000
C3	-1.475	1.166	0.000
F4	1.478	-1.155	0.000
H5	-0.335	-1.223	0.897
H6	-0.335	-1.223	-0.897
H7	0.516	1.134	-0.888
H8	0.516	1.134	0.888
H9	-1.564	2.263	0.000
H10	-2.001	0.787	-0.891
H11	-2.001	0.787	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5213	2.5207	1.4030	1.1019	1.1019	2.1461	2.1461	3.4807	2.7886	2.7886
C2	1.5213		1.5370	2.3997	2.1808	2.1808	1.1016	1.1016	2.1856	2.1914	2.1914
C3	2.5207	1.5370		3.7564	2.7957	2.7957	2.1808	2.1808	1.0999	1.1021	1.1021
F4	1.4030	2.3997	3.7564		2.0244	2.0244	2.6367	2.6367	4.5750	4.0830	4.0830
H5	1.1019	2.1808	2.7957	2.0244		1.7947	3.0773	2.5065	3.8035	3.1648	2.6110
H6	1.1019	2.1808	2.7957	2.0244	1.7947		2.5065	3.0773	3.8035	2.6110	3.1648
H7	2.1461	1.1016	2.1808	2.6367	3.0773	2.5065		1.7760	2.5275	2.5414	3.1022
H8	2.1461	1.1016	2.1808	2.6367	2.5065	3.0773	1.7760		2.5275	3.1022	2.5414
H9	3.4807	2.1856	1.0999	4.5750	3.8035	3.8035	2.5275	2.5275		1.7786	1.7786
H10	2.7886	2.1914	1.1021	4.0830	3.1648	2.6110	2.5414	3.1022	1.7786		1.7823
H11	2.7886	2.1914	1.1021	4.0830	2.6110	3.1648	3.1022	2.5414	1.7786	1.7823

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.015		C1	C2	H7	108.754
C1	C2	H8	108.754		C2	C1	F4	110.220
C2	C1	H5	111.470		C2	C1	H6	111.470
C2	C3	H9	110.873		C2	C3	H10	111.204
C2	C3	H11	111.204		C3	C2	H7	110.395
C3	C2	H8	110.395		F4	C1	H5	107.226
F4	C1	H6	107.226		H5	C1	H6	109.047
H7	C2	H8	107.432		H9	C3	H10	107.746
H9	C3	H11	107.746		H10	C3	H11	107.911

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.846085
Energy at 298.15K
HF Energy	-217.141666
Nuclear repulsion energy	129.612926

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 MP3=FULL/aug-cc-pVDZ

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	3161	3161	23.20
2	A	3150	3150	54.07
3	A	3144	3144	28.44
4	A	3117	3117	14.70
5	A	3087	3087	31.86
6	A	3070	3070	13.13
7	A	3067	3067	28.14
8	A	1516	1516	1.53
9	A	1504	1504	7.40
10	A	1493	1493	5.60
11	A	1475	1475	1.94
12	A	1431	1431	11.39
13	A	1417	1417	2.83
14	A	1379	1379	0.56
15	A	1305	1305	1.41
16	A	1278	1278	1.46
17	A	1181	1181	1.71
18	A	1130	1130	12.58
19	A	1112	1112	50.41
20	A	988	988	44.25
21	A	919	919	2.29
22	A	890	890	4.40
23	A	769	769	0.66
24	A	478	478	4.60
25	A	316	316	1.19
26	A	220	220	1.74
27	A	141	141	2.48

Unscaled Zero Point Vibrational Energy (zpe) 21368.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21368.4 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 MP3=FULL/aug-cc-pVDZ

A	B	C
0.47795	0.16850	0.14215

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

Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.797	0.517	0.303
C2	-0.597	0.659	-0.289
C3	-1.533	-0.487	0.120
F4	1.402	-0.659	-0.174
H5	1.451	1.355	0.016
H6	0.765	0.439	1.401
H7	-0.512	0.713	-1.386
H8	-1.003	1.627	0.054
H9	-2.533	-0.356	-0.322
H10	-1.133	-1.455	-0.217
H11	-1.649	-0.527	1.215

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5215	2.5443	1.4053	1.1006	1.1021	2.1455	2.1299	3.4987	2.8078	2.8120
C2	1.5215		1.5353	2.3976	2.1846	2.1820	1.1021	1.1039	2.1858	2.1822	2.1852
C3	2.5443	1.5353		2.9548	3.5085	2.7898	2.1801	2.1808	1.1004	1.0999	1.1024
F4	1.4053	2.3976	2.9548		2.0232	2.0229	2.6485	3.3260	3.9489	2.6573	3.3547
H5	1.1006	2.1846	3.5085	2.0232		1.7968	2.4957	2.4696	4.3487	3.8243	3.8196
H6	1.1021	2.1820	2.7898	2.0229	1.7968		3.0782	2.5208	3.8049	3.1317	2.6068
H7	2.1455	1.1021	2.1801	2.6485	2.4957	3.0782		1.7747	2.5222	2.5408	3.0984
H8	2.1299	1.1039	2.1808	3.3260	2.4696	2.5208	1.7747		2.5326	3.0965	2.5312
H9	3.4987	2.1858	1.1004	3.9489	4.3487	3.8049	2.5222	2.5326		1.7823	1.7813
H10	2.8078	2.1822	1.0999	2.6573	3.8243	3.1317	2.5408	3.0965	1.7823		1.7824
H11	2.8120	2.1852	1.1024	3.3547	3.8196	2.6068	3.0984	2.5312	1.7813	1.7824

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.677		C1	C2	H7	108.666
C1	C2	H8	107.369		C2	C1	F4	109.938
C2	C1	H5	111.842		C2	C1	H6	111.540
C2	C3	H9	110.977		C2	C3	H10	110.724
C2	C3	H11	110.816		C3	C2	H7	110.427
C3	C2	H8	110.373		F4	C1	H5	107.052
F4	C1	H6	106.936		H5	C1	H6	109.316
H7	C2	H8	107.125		H9	C3	H10	108.204
H9	C3	H11	107.938		H10	C3	H11	108.066

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability