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	hartrees
Energy at 0K	-218.414797
Energy at 298.15K	-218.422635
HF Energy	-218.414797
Nuclear repulsion energy	133.004629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3012	25.40
2	A'	3138	3007	38.31
3	A'	3060	2932	8.65
4	A'	3051	2923	23.49
5	A'	1508	1445	7.29
6	A'	1489	1426	6.80
7	A'	1415	1356	19.16
8	A'	1371	1313	10.23
9	A'	1201	1151	11.49
10	A'	1157	1109	60.33
11	A'	960	919	45.97
12	A'	834	799	11.34
13	A'	477	457	2.84
14	A'	350	335	1.07
15	A'	251	240	0.05
16	A"	3141	3010	15.35
17	A"	3131	3000	0.05
18	A"	3056	2928	12.67
19	A"	1483	1421	0.01
20	A"	1478	1416	0.01
21	A"	1411	1352	31.34
22	A"	1377	1319	0.48
23	A"	1172	1123	14.38
24	A"	943	904	0.03
25	A"	930	891	0.74
26	A"	410	393	6.27
27	A"	210	201	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.239	0.000
F2	-0.867	1.043	0.000
H3	1.125	0.929	0.000
C4	0.278	-0.583	1.265
C5	0.278	-0.583	-1.265
H6	1.189	-1.179	1.328
H7	1.189	-1.179	-1.328
H8	0.229	0.062	2.141
H9	0.229	0.062	-2.141
H10	-0.578	-1.258	1.281
H11	-0.578	-1.258	-1.281

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3990	1.0936	1.5086	1.5086	2.1453	2.1453	2.1488	2.1488	2.1480	2.1480
F2	1.3990		1.9955	2.3569	2.3569	3.3053	3.3053	2.5973	2.5973	2.6494	2.6494
H3	1.0936	1.9955		2.1464	2.1464	2.4925	2.4925	2.4779	2.4779	3.0544	3.0544
C4	1.5086	2.3569	2.1464		2.5303	1.0903	2.8120	1.0890	3.4671	1.0903	2.7697
C5	1.5086	2.3569	2.1464	2.5303		2.8120	1.0903	3.4671	1.0890	2.7697	1.0903
H6	2.1453	3.3053	2.4925	1.0903	2.8120		2.6552	1.7674	3.8070	1.7693	3.1516
H7	2.1453	3.3053	2.4925	2.8120	1.0903	2.6552		3.8070	1.7674	3.1516	1.7693
H8	2.1488	2.5973	2.4779	1.0890	3.4671	1.7674	3.8070		4.2820	1.7704	3.7555
H9	2.1488	2.5973	2.4779	3.4671	1.0890	3.8070	1.7674	4.2820		3.7555	1.7704
H10	2.1480	2.6494	3.0544	1.0903	2.7697	1.7693	3.1516	1.7704	3.7555		2.5618
H11	2.1480	2.6494	3.0544	2.7697	1.0903	3.1516	1.7693	3.7555	1.7704	2.5618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.590	C1	C4	H10	110.449
C1	C5	H7	110.229	C1	C5	H9	110.590
C1	C5	H11	110.449	F2	C1	H3	105.723
F2	C1	C4	108.251	F2	C1	C5	108.251
H3	C1	C4	110.127	H3	C1	C5	110.127
C4	C1	C5	113.993	H7	C5	H9	108.388
H7	C5	H11	108.462	H8	C4	H10	108.659
H9	C5	H11	108.659

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

using model chemistry: mPW1PW91/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	0.554
2	F	-0.523
3	H	0.210
4	C	-0.729
5	C	-0.729
6	H	0.221
7	H	0.221
8	H	0.172
9	H	0.172
10	H	0.215
11	H	0.215

	x	y	z	Total
	1.535	-1.233	0.000	1.969
CHELPG
AIM
ESP

	x	y	z
x	5.746	-0.118	0.000
y	-0.118	5.894	0.000
z	0.000	0.000	6.546

<r²>	85.310
(<r²>)^1/2	9.236

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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