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	hartrees
Energy at 0K	-218.470443
Energy at 298.15K	-218.478275
HF Energy	-218.470443
Nuclear repulsion energy	132.499841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3006	34.37
2	A'	3103	3000	46.08
3	A'	3036	2935	9.68
4	A'	3023	2922	26.39
5	A'	1510	1460	6.91
6	A'	1491	1442	5.84
7	A'	1419	1372	14.77
8	A'	1371	1325	11.01
9	A'	1199	1159	8.88
10	A'	1149	1111	47.29
11	A'	941	910	50.72
12	A'	820	793	11.30
13	A'	477	461	2.86
14	A'	353	341	1.02
15	A'	251	243	0.10
16	A"	3107	3003	18.32
17	A"	3095	2992	0.14
18	A"	3032	2931	13.66
19	A"	1487	1438	0.00
20	A"	1481	1431	0.13
21	A"	1409	1362	26.28
22	A"	1381	1335	3.45
23	A"	1158	1120	15.82
24	A"	944	912	0.29
25	A"	932	901	0.13
26	A"	408	395	6.70
27	A"	212	205	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.238	0.000
F2	-0.875	1.043	0.000
H3	1.126	0.932	0.000
C4	0.281	-0.584	1.272
C5	0.281	-0.584	-1.272
H6	1.193	-1.179	1.340
H7	1.193	-1.179	-1.340
H8	0.228	0.065	2.146
H9	0.228	0.065	-2.146
H10	-0.575	-1.260	1.289
H11	-0.575	-1.260	-1.289

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4084	1.0936	1.5147	1.5147	2.1531	2.1531	2.1531	2.1531	2.1537	2.1537
F2	1.4084		2.0038	2.3667	2.3667	3.3180	3.3180	2.6030	2.6030	2.6561	2.6561
H3	1.0936	2.0038		2.1521	2.1521	2.5015	2.5015	2.4821	2.4821	3.0595	3.0595
C4	1.5147	2.3667	2.1521		2.5444	1.0911	2.8303	1.0895	3.4792	1.0908	2.7839
C5	1.5147	2.3667	2.1521	2.5444		2.8303	1.0911	3.4792	1.0895	2.7839	1.0908
H6	2.1531	3.3180	2.5015	1.0911	2.8303		2.6805	1.7684	3.8249	1.7707	3.1697
H7	2.1531	3.3180	2.5015	2.8303	1.0911	2.6805		3.8249	1.7684	3.1697	1.7707
H8	2.1531	2.6030	2.4821	1.0895	3.4792	1.7684	3.8249		4.2911	1.7704	3.7681
H9	2.1531	2.6030	2.4821	3.4792	1.0895	3.8249	1.7684	4.2911		3.7681	1.7704
H10	2.1537	2.6561	3.0595	1.0908	2.7839	1.7707	3.1697	1.7704	3.7681		2.5785
H11	2.1537	2.6561	3.0595	2.7839	1.0908	3.1697	1.7707	3.7681	1.7704	2.5785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.479	C1	C4	H10	110.452
C1	C5	H7	110.384	C1	C5	H9	110.479
C1	C5	H11	110.452	F2	C1	H3	105.741
F2	C1	C4	108.069	F2	C1	C5	108.069
H3	C1	C4	110.152	H3	C1	C5	110.152
C4	C1	C5	114.261	H7	C5	H9	108.382
H7	C5	H11	108.495	H8	C4	H10	108.586
H9	C5	H11	108.586

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

using model chemistry: B3LYPultrafine/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	0.211
2	F	-0.266
3	H	0.058
4	C	-0.289
5	C	-0.289
6	H	0.087
7	H	0.087
8	H	0.106
9	H	0.106
10	H	0.095
11	H	0.095

	x	y	z	Total
	1.478	-1.166	0.000	1.882
CHELPG
AIM
ESP

	x	y	z
x	5.451	-0.064	0.000
y	-0.064	5.568	0.000
z	0.000	0.000	6.244

<r²>	85.986
(<r²>)^1/2	9.273

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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