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	hartrees
Energy at 0K	-218.474588
Energy at 298.15K	-218.482414
HF Energy	-218.474588
Nuclear repulsion energy	132.390347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3008	32.71
2	A'	3102	3001	41.69
3	A'	3036	2937	9.96
4	A'	3029	2931	21.51
5	A'	1509	1460	7.38
6	A'	1491	1442	6.12
7	A'	1419	1373	14.03
8	A'	1363	1319	11.62
9	A'	1199	1160	8.61
10	A'	1142	1105	49.12
11	A'	934	903	56.17
12	A'	816	789	15.77
13	A'	477	461	3.06
14	A'	353	342	1.14
15	A'	250	242	0.06
16	A"	3107	3006	17.24
17	A"	3094	2994	0.33
18	A"	3031	2933	13.22
19	A"	1486	1438	0.01
20	A"	1480	1432	0.19
21	A"	1409	1363	24.68
22	A"	1380	1336	3.14
23	A"	1158	1121	15.82
24	A"	944	913	0.29
25	A"	932	902	0.14
26	A"	408	395	6.57
27	A"	211	204	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	0.237	0.000
F2	-0.878	1.044	0.000
H3	1.122	0.936	0.000
C4	0.282	-0.584	1.273
C5	0.282	-0.584	-1.273
H6	1.195	-1.178	1.339
H7	1.195	-1.178	-1.339
H8	0.230	0.065	2.146
H9	0.230	0.065	-2.146
H10	-0.573	-1.261	1.291
H11	-0.573	-1.261	-1.291

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4137	1.0929	1.5142	1.5142	2.1508	2.1508	2.1534	2.1534	2.1539	2.1539
F2	1.4137		2.0032	2.3699	2.3699	3.3207	3.3207	2.6063	2.6063	2.6596	2.6596
H3	1.0929	2.0032		2.1528	2.1528	2.5029	2.5029	2.4816	2.4816	3.0601	3.0601
C4	1.5142	2.3699	2.1528		2.5452	1.0910	2.8295	1.0894	3.4801	1.0907	2.7855
C5	1.5142	2.3699	2.1528	2.5452		2.8295	1.0910	3.4801	1.0894	2.7855	1.0907
H6	2.1508	3.3207	2.5029	1.0910	2.8295		2.6779	1.7681	3.8236	1.7703	3.1695
H7	2.1508	3.3207	2.5029	2.8295	1.0910	2.6779		3.8236	1.7681	3.1695	1.7703
H8	2.1534	2.6063	2.4816	1.0894	3.4801	1.7681	3.8236		4.2920	1.7708	3.7701
H9	2.1534	2.6063	2.4816	3.4801	1.0894	3.8236	1.7681	4.2920		3.7701	1.7708
H10	2.1539	2.6596	3.0601	1.0907	2.7855	1.7703	3.1695	1.7708	3.7701		2.5811
H11	2.1539	2.6596	3.0601	2.7855	1.0907	3.1695	1.7703	3.7701	1.7708	2.5811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.545	C1	C4	H10	110.507
C1	C5	H7	110.241	C1	C5	H9	110.545
C1	C5	H11	110.507	F2	C1	H3	105.390
F2	C1	C4	108.031	F2	C1	C5	108.031
H3	C1	C4	110.284	H3	C1	C5	110.284
C4	C1	C5	114.378	H7	C5	H9	108.371
H7	C5	H11	108.471	H8	C4	H10	108.642
H9	C5	H11	108.642

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

using model chemistry: B3LYPultrafine/aug-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	0.625
2	F	-0.528
3	H	0.228
4	C	-0.768
5	C	-0.768
6	H	0.218
7	H	0.218
8	H	0.174
9	H	0.174
10	H	0.213
11	H	0.213

	x	y	z	Total
	1.601	-1.270	0.000	2.043
CHELPG
AIM
ESP

	x	y	z
x	5.854	-0.137	0.000
y	-0.137	5.999	0.000
z	0.000	0.000	6.655

<r²>	86.194
(<r²>)^1/2	9.284

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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