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	hartrees
Energy at 0K	-218.114650
Energy at 298.15K	-218.122359
HF Energy	-218.114650
Nuclear repulsion energy	131.511434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	3054	20.93
2	A'	3065	3048	39.58
3	A'	2978	2961	8.34
4	A'	2941	2924	41.59
5	A'	1433	1425	4.48
6	A'	1410	1402	6.21
7	A'	1344	1336	16.01
8	A'	1305	1298	12.16
9	A'	1148	1142	12.52
10	A'	1104	1097	49.60
11	A'	922	917	34.57
12	A'	809	804	10.97
13	A'	460	457	2.20
14	A'	340	338	0.99
15	A'	252	250	0.12
16	A"	3070	3052	13.59
17	A"	3059	3041	0.06
18	A"	2974	2957	15.10
19	A"	1405	1397	0.22
20	A"	1401	1393	0.36
21	A"	1344	1337	33.38
22	A"	1305	1297	2.19
23	A"	1132	1125	13.50
24	A"	902	897	0.02
25	A"	890	885	0.58
26	A"	391	388	6.25
27	A"	211	209	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.240	0.000
F2	-0.877	1.052	0.000
H3	1.152	0.937	0.000
C4	0.281	-0.588	1.276
C5	0.281	-0.588	-1.276
H6	1.205	-1.196	1.349
H7	1.205	-1.196	-1.349
H8	0.227	0.070	2.165
H9	0.227	0.070	-2.165
H10	-0.591	-1.273	1.293
H11	-0.591	-1.273	-1.293

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4149	1.1151	1.5206	1.5206	2.1761	2.1761	2.1728	2.1728	2.1731	2.1731
F2	1.4149		2.0322	2.3789	2.3789	3.3484	3.3484	2.6217	2.6217	2.6761	2.6761
H3	1.1151	2.0322		2.1701	2.1701	2.5244	2.5244	2.5094	2.5094	3.0972	3.0972
C4	1.5206	2.3789	2.1701		2.5513	1.1089	2.8479	1.1075	3.5038	1.1093	2.7982
C5	1.5206	2.3789	2.1701	2.5513		2.8479	1.1089	3.5038	1.1075	2.7982	1.1093
H6	2.1761	3.3484	2.5244	1.1089	2.8479		2.6971	1.7966	3.8611	1.7986	3.1955
H7	2.1761	3.3484	2.5244	2.8479	1.1089	2.6971		3.8611	1.7966	3.1955	1.7986
H8	2.1728	2.6217	2.5094	1.1075	3.5038	1.7966	3.8611		4.3309	1.7975	3.7992
H9	2.1728	2.6217	2.5094	3.5038	1.1075	3.8611	1.7966	4.3309		3.7992	1.7975
H10	2.1731	2.6761	3.0972	1.1093	2.7982	1.7986	3.1955	1.7975	3.7992		2.5866
H11	2.1731	2.6761	3.0972	2.7982	1.1093	3.1955	1.7986	3.7992	1.7975	2.5866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.547	C1	C4	H10	110.461
C1	C5	H7	110.724	C1	C5	H9	110.547
C1	C5	H11	110.461	F2	C1	H3	106.273
F2	C1	C4	108.210	F2	C1	C5	108.210
H3	C1	C4	109.889	H3	C1	C5	109.889
C4	C1	C5	114.050	H7	C5	H9	108.305
H7	C5	H11	108.362	H8	C4	H10	108.361
H9	C5	H11	108.361

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

using model chemistry: PBEPBEultrafine/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	0.075
2	F	-0.227
3	H	0.011
4	C	-0.040
5	C	-0.040
6	H	0.032
7	H	0.032
8	H	0.040
9	H	0.040
10	H	0.039
11	H	0.039

	x	y	z	Total
	1.277	-1.037	0.000	1.645
CHELPG
AIM
ESP

	x	y	z
x	5.157	-0.018	0.000
y	-0.018	5.270	0.000
z	0.000	0.000	5.956

<r²>	86.706
(<r²>)^1/2	9.312

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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