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	hartrees
Energy at 0K	-217.149295
Energy at 298.15K	-217.157371
HF Energy	-217.149295
Nuclear repulsion energy	132.984549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3261	2970	71.43	62.55	0.43	0.60
2	A'	3252	2961	66.66	71.17	0.75	0.86
3	A'	3210	2923	12.88	155.07	0.32	0.48
4	A'	3177	2893	13.94	283.94	0.00	0.00
5	A'	1605	1462	4.89	0.82	0.72	0.84
6	A'	1586	1444	5.19	4.63	0.75	0.85
7	A'	1529	1393	20.93	2.06	0.52	0.68
8	A'	1477	1345	11.59	4.14	0.57	0.72
9	A'	1289	1174	11.07	3.22	0.14	0.24
10	A'	1240	1129	61.90	2.08	0.73	0.85
11	A'	1030	938	61.74	6.25	0.55	0.71
12	A'	873	795	16.26	10.96	0.09	0.16
13	A'	510	464	4.02	0.56	0.07	0.14
14	A'	377	344	1.06	0.27	0.44	0.61
15	A'	275	251	0.14	0.01	0.64	0.78
16	A"	3255	2964	28.21	50.04	0.75	0.86
17	A"	3241	2951	0.87	7.90	0.75	0.86
18	A"	3171	2888	19.36	1.52	0.75	0.86
19	A"	1581	1439	0.09	2.64	0.75	0.86
20	A"	1578	1437	0.64	6.83	0.75	0.86
21	A"	1535	1398	24.36	0.56	0.75	0.86
22	A"	1478	1346	1.09	1.04	0.75	0.86
23	A"	1246	1134	13.12	4.07	0.75	0.86
24	A"	1009	919	0.01	1.83	0.75	0.86
25	A"	998	909	0.28	0.34	0.75	0.86
26	A"	439	399	8.46	0.71	0.75	0.86
27	A"	227	207	0.01	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	0.240	0.000
F2	-0.863	1.036	0.000
H3	1.120	0.930	0.000
C4	0.276	-0.581	1.273
C5	0.276	-0.581	-1.273
H6	1.186	-1.181	1.332
H7	1.186	-1.181	-1.332
H8	0.235	0.071	2.144
H9	0.235	0.071	-2.144
H10	-0.584	-1.250	1.297
H11	-0.584	-1.250	-1.297

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3908	1.0899	1.5147	1.5147	2.1489	2.1489	2.1511	2.1511	2.1548	2.1548
F2	1.3908		1.9857	2.3531	2.3531	3.2999	3.2999	2.5954	2.5954	2.6439	2.6439
H3	1.0899	1.9857		2.1486	2.1486	2.4967	2.4967	2.4733	2.4733	3.0562	3.0562
C4	1.5147	2.3531	2.1486		2.5460	1.0909	2.8234	1.0891	3.4791	1.0903	2.7920
C5	1.5147	2.3531	2.1486	2.5460		2.8234	1.0909	3.4791	1.0891	2.7920	1.0903
H6	2.1489	3.2999	2.4967	1.0909	2.8234		2.6636	1.7693	3.8147	1.7721	3.1705
H7	2.1489	3.2999	2.4967	2.8234	1.0909	2.6636		3.8147	1.7693	3.1705	1.7721
H8	2.1511	2.5954	2.4733	1.0891	3.4791	1.7693	3.8147		4.2882	1.7703	3.7764
H9	2.1511	2.5954	2.4733	3.4791	1.0891	3.8147	1.7693	4.2882		3.7764	1.7703
H10	2.1548	2.6439	3.0562	1.0903	2.7920	1.7721	3.1705	1.7703	3.7764		2.5949
H11	2.1548	2.6439	3.0562	2.7920	1.0903	3.1705	1.7721	3.7764	1.7703	2.5949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.341	C1	C4	H10	110.567
C1	C5	H7	110.055	C1	C5	H9	110.341
C1	C5	H11	110.567	F2	C1	H3	105.710
F2	C1	C4	108.091	F2	C1	C5	108.091
H3	C1	C4	110.088	H3	C1	C5	110.088
C4	C1	C5	114.371	H7	C5	H9	108.509
H7	C5	H11	108.671	H8	C4	H10	108.643
H9	C5	H11	108.643

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

using model chemistry: HF/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	0.485
2	F	-0.722
3	H	-0.199
4	C	0.308
5	C	0.308
6	H	-0.017
7	H	-0.017
8	H	-0.053
9	H	-0.053
10	H	-0.020
11	H	-0.020

	x	y	z	Total
	1.666	-1.300	0.000	2.113
CHELPG
AIM
ESP

	x	y	z
x	5.402	-0.096	0.000
y	-0.096	5.501	0.000
z	0.000	0.000	6.064

<r²>	85.586
(<r²>)^1/2	9.251

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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