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	hartrees
Energy at 0K	-218.490758
Energy at 298.15K	-218.498579
HF Energy	-218.490758
Nuclear repulsion energy	132.440387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3012	32.86
2	A'	3102	3006	41.44
3	A'	3035	2941	10.08
4	A'	3028	2934	21.68
5	A'	1510	1463	7.26
6	A'	1492	1445	6.38
7	A'	1420	1376	14.13
8	A'	1367	1325	11.35
9	A'	1199	1162	8.54
10	A'	1143	1108	49.45
11	A'	934	905	56.20
12	A'	816	791	15.59
13	A'	477	462	3.04
14	A'	352	341	1.12
15	A'	251	243	0.06
16	A"	3106	3010	17.15
17	A"	3094	2998	0.34
18	A"	3031	2936	13.31
19	A"	1487	1441	0.02
20	A"	1481	1435	0.18
21	A"	1409	1366	24.20
22	A"	1381	1338	3.55
23	A"	1158	1122	15.90
24	A"	945	915	0.29
25	A"	932	903	0.15
26	A"	408	395	6.54
27	A"	212	205	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.237	0.000
F2	-0.877	1.044	0.000
H3	1.122	0.935	0.000
C4	0.281	-0.584	1.272
C5	0.281	-0.584	-1.272
H6	1.195	-1.176	1.338
H7	1.195	-1.176	-1.338
H8	0.229	0.064	2.146
H9	0.229	0.064	-2.146
H10	-0.572	-1.262	1.289
H11	-0.572	-1.262	-1.289

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4120	1.0926	1.5143	1.5143	2.1502	2.1502	2.1534	2.1534	2.1538	2.1538
F2	1.4120		2.0023	2.3692	2.3692	3.3189	3.3189	2.6056	2.6056	2.6599	2.6599
H3	1.0926	2.0023		2.1524	2.1524	2.5008	2.5008	2.4821	2.4821	3.0594	3.0594
C4	1.5143	2.3692	2.1524		2.5445	1.0904	2.8284	1.0889	3.4793	1.0901	2.7840
C5	1.5143	2.3692	2.1524	2.5445		2.8284	1.0904	3.4793	1.0889	2.7840	1.0901
H6	2.1502	3.3189	2.5008	1.0904	2.8284		2.6767	1.7671	3.8222	1.7694	3.1676
H7	2.1502	3.3189	2.5008	2.8284	1.0904	2.6767		3.8222	1.7671	3.1676	1.7694
H8	2.1534	2.6056	2.4821	1.0889	3.4793	1.7671	3.8222		4.2915	1.7700	3.7683
H9	2.1534	2.6056	2.4821	3.4793	1.0889	3.8222	1.7671	4.2915		3.7683	1.7700
H10	2.1538	2.6599	3.0594	1.0901	2.7840	1.7694	3.1676	1.7700	3.7683		2.5789
H11	2.1538	2.6599	3.0594	2.7840	1.0901	3.1676	1.7694	3.7683	1.7700	2.5789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.562	C1	C4	H10	110.519
C1	C5	H7	110.216	C1	C5	H9	110.562
C1	C5	H11	110.519	F2	C1	H3	105.450
F2	C1	C4	108.064	F2	C1	C5	108.064
H3	C1	C4	110.261	H3	C1	C5	110.261
C4	C1	C5	114.310	H7	C5	H9	108.357
H7	C5	H11	108.479	H8	C4	H10	108.644
H9	C5	H11	108.644

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	0.466
2	F	-0.701
3	H	0.363
4	C	-0.890
5	C	-0.890
6	H	0.267
7	H	0.267
8	H	0.301
9	H	0.301
10	H	0.259
11	H	0.259

	x	y	z	Total
	1.594	-1.265	0.000	2.035
CHELPG
AIM
ESP

	x	y	z
x	5.849	-0.133	0.000
y	-0.133	5.994	0.000
z	0.000	0.000	6.653

<r²>	86.138
(<r²>)^1/2	9.281

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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