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	hartrees
Energy at 0K	-218.356249
Energy at 298.15K	-218.364067
HF Energy	-218.356249
Nuclear repulsion energy	132.402341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3030	27.00
2	A'	3153	3022	42.40
3	A'	3073	2945	25.11
4	A'	3065	2938	8.65
5	A'	1488	1426	6.70
6	A'	1468	1407	6.28
7	A'	1399	1341	21.43
8	A'	1354	1298	8.13
9	A'	1192	1142	12.35
10	A'	1141	1093	59.13
11	A'	954	915	41.72
12	A'	831	796	16.16
13	A'	475	455	2.91
14	A'	353	338	1.22
15	A'	251	241	0.05
16	A"	3159	3028	16.39
17	A"	3146	3015	0.29
18	A"	3061	2934	13.74
19	A"	1461	1400	0.01
20	A"	1459	1398	0.36
21	A"	1405	1346	32.42
22	A"	1358	1301	0.01
23	A"	1175	1126	12.29
24	A"	936	897	0.01
25	A"	923	885	0.88
26	A"	407	390	6.58
27	A"	205	197	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	0.236	0.000
F2	-0.875	1.044	0.000
H3	1.128	0.937	0.000
C4	0.280	-0.583	1.270
C5	0.280	-0.583	-1.270
H6	1.199	-1.180	1.332
H7	1.199	-1.180	-1.332
H8	0.232	0.070	2.149
H9	0.232	0.070	-2.149
H10	-0.580	-1.265	1.290
H11	-0.580	-1.265	-1.290

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4097	1.1001	1.5115	1.5115	2.1506	2.1506	2.1558	2.1558	2.1573	2.1573
F2	1.4097		2.0052	2.3657	2.3657	3.3203	3.3203	2.6064	2.6064	2.6611	2.6611
H3	1.1001	2.0052		2.1550	2.1550	2.5027	2.5027	2.4843	2.4843	3.0703	3.0703
C4	1.5115	2.3657	2.1550		2.5406	1.0975	2.8239	1.0957	3.4813	1.0972	2.7853
C5	1.5115	2.3657	2.1550	2.5406		2.8239	1.0975	3.4813	1.0957	2.7853	1.0972
H6	2.1506	3.3203	2.5027	1.0975	2.8239		2.6647	1.7786	3.8230	1.7814	3.1698
H7	2.1506	3.3203	2.5027	2.8239	1.0975	2.6647		3.8230	1.7786	3.1698	1.7814
H8	2.1558	2.6064	2.4843	1.0957	3.4813	1.7786	3.8230		4.2977	1.7825	3.7768
H9	2.1558	2.6064	2.4843	3.4813	1.0957	3.8230	1.7786	4.2977		3.7768	1.7825
H10	2.1573	2.6611	3.0703	1.0972	2.7853	1.7814	3.1698	1.7825	3.7768		2.5797
H11	2.1573	2.6611	3.0703	2.7853	1.0972	3.1698	1.7814	3.7768	1.7825	2.5797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.541	C1	C4	H10	110.575
C1	C5	H7	110.016	C1	C5	H9	110.541
C1	C5	H11	110.575	F2	C1	H3	105.394
F2	C1	C4	108.112	F2	C1	C5	108.112
H3	C1	C4	110.212	H3	C1	C5	110.212
C4	C1	C5	114.365	H7	C5	H9	108.373
H7	C5	H11	108.519	H8	C4	H10	108.755
H9	C5	H11	108.755

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.688
2	F	-0.558
3	H	-0.313
4	C	0.346
5	C	0.346
6	H	-0.072
7	H	-0.072
8	H	-0.112
9	H	-0.112
10	H	-0.070
11	H	-0.070

	x	y	z
x	5.786	-0.135	0.000
y	-0.135	5.929	0.000
z	0.000	0.000	6.568

<r²>	85.946
(<r²>)^1/2	9.271

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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