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	hartrees
Energy at 0K	-217.350500
Energy at 298.15K	-217.358246
HF Energy	-217.350500
Nuclear repulsion energy	129.025407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	3026	12.39
2	A'	2973	2940	35.70
3	A'	2965	2932	5.27
4	A'	2929	2897	32.08
5	A'	1444	1428	10.38
6	A'	1429	1413	3.67
7	A'	1415	1400	1.00
8	A'	1361	1346	15.43
9	A'	1344	1329	5.13
10	A'	1270	1256	0.85
11	A'	1123	1111	2.12
12	A'	1083	1072	106.36
13	A'	1053	1042	1.21
14	A'	886	876	9.95
15	A'	451	446	6.26
16	A'	255	252	2.58
17	A"	3040	3007	32.55
18	A"	3014	2981	6.44
19	A"	2971	2939	19.16
20	A"	1422	1407	11.02
21	A"	1258	1244	0.19
22	A"	1212	1199	0.35
23	A"	1143	1130	0.65
24	A"	857	848	1.66
25	A"	741	733	3.73
26	A"	223	220	0.01
27	A"	126	125	2.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.130	-0.761	0.000
C2	0.000	0.727	0.000
C3	-1.449	1.140	0.000
F4	1.454	-1.137	0.000
H5	-0.353	-1.197	0.894
H6	-0.353	-1.197	-0.894
H7	0.521	1.127	-0.884
H8	0.521	1.127	0.884
H9	-1.560	2.232	0.000
H10	-1.974	0.754	-0.887
H11	-1.974	0.754	0.887

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.4936	2.4707	1.3765	1.1056	1.1056	2.1216	2.1216	3.4366	2.7399	2.7399
C2	1.4936		1.5064	2.3637	2.1505	2.1505	1.1017	1.1017	2.1672	2.1644	2.1644
C3	2.4707	1.5064		3.6889	2.7314	2.7314	2.1594	2.1594	1.0976	1.1007	1.1007
F4	1.3765	2.3637	3.6889		2.0166	2.0166	2.6034	2.6034	4.5198	4.0140	4.0140
H5	1.1056	2.1505	2.7314	2.0166		1.7888	3.0542	2.4831	3.7432	3.0993	2.5365
H6	1.1056	2.1505	2.7314	2.0166	1.7888		2.4831	3.0542	3.7432	2.5365	3.0993
H7	2.1216	1.1017	2.1594	2.6034	3.0542	2.4831		1.7681	2.5162	2.5236	3.0828
H8	2.1216	1.1017	2.1594	2.6034	2.4831	3.0542	1.7681		2.5162	3.0828	2.5236
H9	3.4366	2.1672	1.0976	4.5198	3.7432	3.7432	2.5162	2.5162		1.7729	1.7729
H10	2.7399	2.1644	1.1007	4.0140	3.0993	2.5365	2.5236	3.0828	1.7729		1.7732
H11	2.7399	2.1644	1.1007	4.0140	2.5365	3.0993	3.0828	2.5236	1.7729	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.887	C1	C2	H7	108.729
C1	C2	H8	108.729	C2	C1	F4	110.824
C2	C1	H5	110.778	C2	C1	H6	110.778
C2	C3	H9	111.702	C2	C3	H10	111.291
C2	C3	H11	111.291	C3	C2	H7	110.823
C3	C2	H8	110.823	F4	C1	H5	108.181
F4	C1	H6	108.181	H5	C1	H6	107.990
H7	C2	H8	106.724	H9	C3	H10	107.508
H9	C3	H11	107.508	H10	C3	H11	107.321

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.070
2	C	-0.244
3	C	-0.363
4	F	-0.193
5	H	0.064
6	H	0.064
7	H	0.125
8	H	0.125
9	H	0.126
10	H	0.113
11	H	0.113

	x	y	z	Total
	-1.601	0.784	0.000	1.782
CHELPG
AIM
ESP

	x	y	z
x	6.222	-0.322	0.000
y	-0.322	6.159	0.000
z	0.000	0.000	5.522

<r²>	101.608
(<r²>)^1/2	10.080

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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