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	hartrees
Energy at 0K	-218.378000
Energy at 298.15K	-218.385837
HF Energy	-218.378000
Nuclear repulsion energy	132.227151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3003	35.14
2	A'	3130	2999	54.75
3	A'	3058	2930	8.24
4	A'	3037	2909	40.78
5	A'	1541	1476	4.90
6	A'	1521	1457	4.68
7	A'	1446	1385	13.33
8	A'	1400	1341	19.30
9	A'	1213	1163	9.34
10	A'	1174	1124	46.33
11	A'	967	926	41.43
12	A'	831	796	6.92
13	A'	476	456	2.61
14	A'	350	335	0.96
15	A'	262	251	0.11
16	A"	3133	3002	18.67
17	A"	3122	2991	0.00
18	A"	3053	2925	15.35
19	A"	1517	1453	0.00
20	A"	1510	1447	0.06
21	A"	1437	1376	23.03
22	A"	1396	1337	7.86
23	A"	1170	1121	13.84
24	A"	955	915	0.14
25	A"	940	900	0.31
26	A"	404	387	6.39
27	A"	223	214	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.243	0.000
F2	-0.874	1.042	0.000
H3	1.137	0.932	0.000
C4	0.281	-0.584	1.276
C5	0.281	-0.584	-1.276
H6	1.193	-1.187	1.348
H7	1.193	-1.187	-1.348
H8	0.226	0.068	2.153
H9	0.226	0.068	-2.153
H10	-0.582	-1.259	1.292
H11	-0.582	-1.259	-1.292

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4043	1.0989	1.5206	1.5206	2.1665	2.1665	2.1611	2.1611	2.1614	2.1614
F2	1.4043		2.0142	2.3676	2.3676	3.3252	3.3252	2.6069	2.6069	2.6546	2.6546
H3	1.0989	2.0142		2.1587	2.1587	2.5119	2.5119	2.4927	2.4927	3.0703	3.0703
C4	1.5206	2.3676	2.1587		2.5517	1.0958	2.8425	1.0946	3.4910	1.0957	2.7921
C5	1.5206	2.3676	2.1587	2.5517		2.8425	1.0958	3.4910	1.0946	2.7921	1.0957
H6	2.1665	3.3252	2.5119	1.0958	2.8425		2.6959	1.7770	3.8429	1.7780	3.1827
H7	2.1665	3.3252	2.5119	2.8425	1.0958	2.6959		3.8429	1.7770	3.1827	1.7780
H8	2.1611	2.6069	2.4927	1.0946	3.4910	1.7770	3.8429		4.3066	1.7763	3.7797
H9	2.1611	2.6069	2.4927	3.4910	1.0946	3.8429	1.7770	4.3066		3.7797	1.7763
H10	2.1614	2.6546	3.0703	1.0957	2.7921	1.7780	3.1827	1.7763	3.7797		2.5847
H11	2.1614	2.6546	3.0703	2.7921	1.0957	3.1827	1.7780	3.7797	1.7763	2.5847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.394	C1	C4	H10	110.344
C1	C5	H7	110.753	C1	C5	H9	110.394
C1	C5	H11	110.344	F2	C1	H3	106.521
F2	C1	C4	108.017	F2	C1	C5	108.017
H3	C1	C4	109.950	H3	C1	C5	109.950
C4	C1	C5	114.073	H7	C5	H9	108.443
H7	C5	H11	108.455	H8	C4	H10	108.380
H9	C5	H11	108.380

All results from a given calculation for CH₃CHFCH₃ (2-Fluoropropane)

using model chemistry: B3LYPultrafine/6-31G*

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	0.227
2	F	-0.331
3	H	0.120
4	C	-0.466
5	C	-0.466
6	H	0.144
7	H	0.144
8	H	0.160
9	H	0.160
10	H	0.155
11	H	0.155

	x	y	z	Total
	1.326	-1.068	0.000	1.702
CHELPG
AIM
ESP

	x	y	z
x	4.789	-0.034	0.000
y	-0.034	4.826	0.000
z	0.000	0.000	5.311

<r²>	85.928
(<r²>)^1/2	9.270

All results from a given calculation for CH3CHFCH3 (2-Fluoropropane)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for CH₃CHFCH₃ (2-Fluoropropane)