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	hartrees
Energy at 0K	-218.201470
Energy at 298.15K	-218.209317
HF Energy	-217.969453
Nuclear repulsion energy	132.832621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3021	25.03
2	A'	3160	3018	40.69
3	A'	3076	2938	6.37
4	A'	3056	2919	35.56
5	A'	1529	1460	4.28
6	A'	1508	1440	4.47
7	A'	1430	1366	16.35
8	A'	1402	1339	11.98
9	A'	1211	1157	10.12
10	A'	1177	1124	48.88
11	A'	976	932	35.23
12	A'	836	799	5.90
13	A'	476	454	2.30
14	A'	348	333	0.89
15	A'	259	248	0.08
16	A"	3161	3019	14.27
17	A"	3153	3011	0.01
18	A"	3073	2934	12.49
19	A"	1504	1436	0.01
20	A"	1497	1430	0.01
21	A"	1423	1359	25.13
22	A"	1388	1326	3.58
23	A"	1173	1120	13.42
24	A"	949	907	0.01
25	A"	934	892	0.42
26	A"	405	387	5.64
27	A"	216	206	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	0.246	0.000
F2	-0.864	1.040	0.000
H3	1.136	0.928	0.000
C4	0.277	-0.584	1.270
C5	0.277	-0.584	-1.270
H6	1.187	-1.185	1.335
H7	1.187	-1.185	-1.335
H8	0.226	0.063	2.147
H9	0.226	0.063	-2.147
H10	-0.585	-1.255	1.283
H11	-0.585	-1.255	-1.283

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3901	1.0963	1.5177	1.5177	2.1584	2.1584	2.1558	2.1558	2.1542	2.1542
F2	1.3901		2.0031	2.3565	2.3565	3.3074	3.3074	2.5987	2.5987	2.6434	2.6434
H3	1.0963	2.0031		2.1534	2.1534	2.5001	2.5001	2.4874	2.4874	3.0609	3.0609
C4	1.5177	2.3565	2.1534		2.5410	1.0921	2.8245	1.0910	3.4790	1.0922	2.7768
C5	1.5177	2.3565	2.1534	2.5410		2.8245	1.0921	3.4790	1.0910	2.7768	1.0922
H6	2.1584	3.3074	2.5001	1.0921	2.8245		2.6704	1.7723	3.8223	1.7735	3.1615
H7	2.1584	3.3074	2.5001	2.8245	1.0921	2.6704		3.8223	1.7723	3.1615	1.7735
H8	2.1558	2.5987	2.4874	1.0910	3.4790	1.7723	3.8223		4.2948	1.7725	3.7627
H9	2.1558	2.5987	2.4874	3.4790	1.0910	3.8223	1.7723	4.2948		3.7627	1.7725
H10	2.1542	2.6434	3.0609	1.0922	2.7768	1.7735	3.1615	1.7725	3.7627		2.5651
H11	2.1542	2.6434	3.0609	2.7768	1.0922	3.1615	1.7735	3.7627	1.7725	2.5651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.388	C1	C4	H10	110.193
C1	C5	H7	110.534	C1	C5	H9	110.388
C1	C5	H11	110.193	F2	C1	H3	106.748
F2	C1	C4	108.195	F2	C1	C5	108.195
H3	C1	C4	109.884	H3	C1	C5	109.884
C4	C1	C5	113.673	H7	C5	H9	108.551
H7	C5	H11	108.564	H8	C4	H10	108.553
H9	C5	H11	108.553

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

using model chemistry: B2PLYP/6-31G(2df,p)

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	0.170
2	F	-0.205
3	H	0.090
4	C	-0.425
5	C	-0.425
6	H	0.126
7	H	0.126
8	H	0.137
9	H	0.137
10	H	0.135
11	H	0.135

	x	y	z	Total
	1.286	-1.041	0.000	1.654
CHELPG
AIM
ESP

	x	y	z
x	4.920	-0.054	0.000
y	-0.054	4.998	0.000
z	0.000	0.000	5.532

<r²>	85.329
(<r²>)^1/2	9.237

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

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

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