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	hartrees
Energy at 0K	-218.276433
Energy at 298.15K	-218.284265
HF Energy	-218.276433
Nuclear repulsion energy	133.037954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3016	26.90
2	A'	3172	3011	47.96
3	A'	3088	2932	7.44
4	A'	3071	2916	39.67
5	A'	1540	1462	5.57
6	A'	1520	1443	5.75
7	A'	1443	1370	20.69
8	A'	1404	1333	16.64
9	A'	1215	1153	15.00
10	A'	1188	1128	52.39
11	A'	987	937	32.64
12	A'	847	804	6.00
13	A'	471	447	2.69
14	A'	344	327	0.86
15	A'	261	248	0.08
16	A"	3176	3015	15.54
17	A"	3166	3006	0.00
18	A"	3085	2929	14.47
19	A"	1515	1438	0.00
20	A"	1509	1432	0.00
21	A"	1439	1366	31.45
22	A"	1393	1322	3.70
23	A"	1184	1124	12.64
24	A"	955	907	0.00
25	A"	937	890	0.88
26	A"	403	382	6.27
27	A"	221	210	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.244	0.000
F2	-0.867	1.036	0.000
H3	1.134	0.930	0.000
C4	0.278	-0.581	1.266
C5	0.278	-0.581	-1.266
H6	1.188	-1.183	1.336
H7	1.188	-1.183	-1.336
H8	0.223	0.066	2.143
H9	0.223	0.066	-2.143
H10	-0.583	-1.253	1.278
H11	-0.583	-1.253	-1.278

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3918	1.0962	1.5116	1.5116	2.1565	2.1565	2.1512	2.1512	2.1491	2.1491
F2	1.3918		2.0034	2.3514	2.3514	3.3059	3.3059	2.5924	2.5924	2.6367	2.6367
H3	1.0962	2.0034		2.1490	2.1490	2.5005	2.5005	2.4836	2.4836	3.0573	3.0573
C4	1.5116	2.3514	2.1490		2.5322	1.0925	2.8217	1.0916	3.4706	1.0927	2.7688
C5	1.5116	2.3514	2.1490	2.5322		2.8217	1.0925	3.4706	1.0916	2.7688	1.0927
H6	2.1565	3.3059	2.5005	1.0925	2.8217		2.6730	1.7724	3.8208	1.7733	3.1586
H7	2.1565	3.3059	2.5005	2.8217	1.0925	2.6730		3.8208	1.7724	3.1586	1.7733
H8	2.1512	2.5924	2.4836	1.0916	3.4706	1.7724	3.8208		4.2862	1.7719	3.7543
H9	2.1512	2.5924	2.4836	3.4706	1.0916	3.8208	1.7724	4.2862		3.7543	1.7719
H10	2.1491	2.6367	3.0573	1.0927	2.7688	1.7733	3.1586	1.7719	3.7543		2.5560
H11	2.1491	2.6367	3.0573	2.7688	1.0927	3.1586	1.7733	3.7543	1.7719	2.5560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.420	C1	C4	H10	110.179
C1	C5	H7	110.785	C1	C5	H9	110.420
C1	C5	H11	110.179	F2	C1	H3	106.663
F2	C1	C4	108.095	F2	C1	C5	108.095
H3	C1	C4	109.966	H3	C1	C5	109.966
C4	C1	C5	113.775	H7	C5	H9	108.487
H7	C5	H11	108.480	H8	C4	H10	108.421
H9	C5	H11	108.421

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

using model chemistry: B1B95/6-31G*

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	0.190
2	F	-0.331
3	H	0.142
4	C	-0.514
5	C	-0.514
6	H	0.162
7	H	0.162
8	H	0.179
9	H	0.179
10	H	0.173
11	H	0.173

	x	y	z	Total
	1.330	-1.069	0.000	1.707
CHELPG
AIM
ESP

	x	y	z
x	4.757	-0.018	0.000
y	-0.018	4.799	0.000
z	0.000	0.000	5.286

<r²>	84.919
(<r²>)^1/2	9.215

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

using model chemistry: B1B95/6-31G*

States and conformations

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