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	hartrees
Energy at 0K	-217.144338
Energy at 298.15K	-217.152173
HF Energy	-217.144338
Nuclear repulsion energy	131.875449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3012	33.40
2	A'	3169	3009	24.94
3	A'	3088	2932	5.47
4	A'	3075	2920	31.98
5	A'	1580	1501	12.85
6	A'	1557	1479	7.94
7	A'	1473	1399	17.34
8	A'	1409	1338	20.17
9	A'	1241	1178	17.78
10	A'	1197	1137	34.20
11	A'	987	937	20.38
12	A'	838	796	2.49
13	A'	465	442	2.03
14	A'	350	332	1.79
15	A'	260	247	0.14
16	A"	3167	3008	10.24
17	A"	3162	3003	2.58
18	A"	3084	2929	10.53
19	A"	1554	1475	0.46
20	A"	1543	1465	1.08
21	A"	1457	1383	22.52
22	A"	1423	1351	17.45
23	A"	1180	1120	19.95
24	A"	988	939	1.81
25	A"	964	915	0.20
26	A"	373	355	6.45
27	A"	219	208	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.288	0.253	0.000
F2	-0.894	1.049	0.000
H3	1.153	0.927	0.000
C4	0.288	-0.591	1.266
C5	0.288	-0.591	-1.266
H6	1.197	-1.196	1.320
H7	1.197	-1.196	-1.320
H8	0.235	0.051	2.148
H9	0.235	0.051	-2.148
H10	-0.582	-1.253	1.264
H11	-0.582	-1.253	-1.264

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4258	1.0964	1.5211	1.5211	2.1607	2.1607	2.1585	2.1585	2.1504	2.1504
F2	1.4258		2.0508	2.3856	2.3856	3.3406	3.3406	2.6241	2.6241	2.6453	2.6453
H3	1.0964	2.0508		2.1572	2.1572	2.5006	2.5006	2.4951	2.4951	3.0598	3.0598
C4	1.5211	2.3856	2.1572		2.5311	1.0933	2.8066	1.0932	3.4743	1.0939	2.7558
C5	1.5211	2.3856	2.1572	2.5311		2.8066	1.0933	3.4743	1.0932	2.7558	1.0939
H6	2.1607	3.3406	2.5006	1.0933	2.8066		2.6398	1.7804	3.8096	1.7811	3.1377
H7	2.1607	3.3406	2.5006	2.8066	1.0933	2.6398		3.8096	1.7804	3.1377	1.7811
H8	2.1585	2.6241	2.4951	1.0932	3.4743	1.7804	3.8096		4.2969	1.7755	3.7435
H9	2.1585	2.6241	2.4951	3.4743	1.0932	3.8096	1.7804	4.2969		3.7435	1.7755
H10	2.1504	2.6453	3.0598	1.0939	2.7558	1.7811	3.1377	1.7755	3.7435		2.5277
H11	2.1504	2.6453	3.0598	2.7558	1.0939	3.1377	1.7811	3.7435	1.7755	2.5277

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.233	C1	C4	H10	109.547
C1	C5	H7	110.402	C1	C5	H9	110.233
C1	C5	H11	109.547	F2	C1	H3	108.091
F2	C1	C4	108.058	F2	C1	C5	108.058
H3	C1	C4	109.945	H3	C1	C5	109.945
C4	C1	C5	112.605	H7	C5	H9	109.034
H7	C5	H11	109.046	H8	C4	H10	108.542
H9	C5	H11	108.542

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

using model chemistry: mPW1PW91/3-21G*

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	0.054
2	F	-0.314
3	H	0.213
4	C	-0.652
5	C	-0.652
6	H	0.213
7	H	0.213
8	H	0.233
9	H	0.233
10	H	0.229
11	H	0.229

	x	y	z	Total
	1.454	-1.149	0.000	1.853
CHELPG
AIM
ESP

	x	y	z
x	4.469	-0.063	0.000
y	-0.063	4.441	0.000
z	0.000	0.000	4.864

<r²>	85.992
(<r²>)^1/2	9.273

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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