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	hartrees
Energy at 0K	-218.292893
Energy at 298.15K	-218.300692
HF Energy	-218.292893
Nuclear repulsion energy	133.303082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3032	22.78
2	A'	3161	3028	41.92
3	A'	3072	2942	7.20
4	A'	3045	2916	36.87
5	A'	1510	1446	4.19
6	A'	1489	1426	5.18
7	A'	1411	1351	22.36
8	A'	1387	1329	8.51
9	A'	1199	1148	18.03
10	A'	1177	1127	51.72
11	A'	979	938	29.30
12	A'	841	805	5.00
13	A'	467	447	2.21
14	A'	340	326	0.85
15	A'	252	241	0.05
16	A"	3164	3030	13.89
17	A"	3155	3022	0.12
18	A"	3069	2940	13.79
19	A"	1484	1421	0.04
20	A"	1477	1415	0.02
21	A"	1408	1348	30.06
22	A"	1369	1311	1.72
23	A"	1170	1120	12.93
24	A"	939	899	0.03
25	A"	921	882	0.76
26	A"	401	384	5.45
27	A"	210	202	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.274	0.245	0.000
F2	-0.857	1.038	0.000
H3	1.137	0.922	0.000
C4	0.274	-0.582	1.265
C5	0.274	-0.582	-1.265
H6	1.183	-1.183	1.331
H7	1.183	-1.183	-1.331
H8	0.223	0.064	2.142
H9	0.223	0.064	-2.142
H10	-0.587	-1.253	1.278
H11	-0.587	-1.253	-1.278

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3815	1.0964	1.5117	1.5117	2.1530	2.1530	2.1503	2.1503	2.1491	2.1491
F2	1.3815		1.9967	2.3466	2.3466	3.2962	3.2962	2.5892	2.5892	2.6377	2.6377
H3	1.0964	1.9967		2.1465	2.1465	2.4909	2.4909	2.4817	2.4817	3.0552	3.0552
C4	1.5117	2.3466	2.1465		2.5309	1.0912	2.8154	1.0902	3.4687	1.0916	2.7678
C5	1.5117	2.3466	2.1465	2.5309		2.8154	1.0912	3.4687	1.0902	2.7678	1.0916
H6	2.1530	3.2962	2.4909	1.0912	2.8154		2.6614	1.7704	3.8126	1.7714	3.1529
H7	2.1530	3.2962	2.4909	2.8154	1.0912	2.6614		3.8126	1.7704	3.1529	1.7714
H8	2.1503	2.5892	2.4817	1.0902	3.4687	1.7704	3.8126		4.2842	1.7712	3.7534
H9	2.1503	2.5892	2.4817	3.4687	1.0902	3.8126	1.7704	4.2842		3.7534	1.7712
H10	2.1491	2.6377	3.0552	1.0916	2.7678	1.7714	3.1529	1.7712	3.7534		2.5562
H11	2.1491	2.6377	3.0552	2.7678	1.0916	3.1529	1.7714	3.7534	1.7712	2.5562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.418	C1	C4	H10	110.240
C1	C5	H7	110.573	C1	C5	H9	110.418
C1	C5	H11	110.240	F2	C1	H3	106.809
F2	C1	C4	108.315	F2	C1	C5	108.315
H3	C1	C4	109.743	H3	C1	C5	109.743
C4	C1	C5	113.668	H7	C5	H9	108.506
H7	C5	H11	108.495	H8	C4	H10	108.547
H9	C5	H11	108.547

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

using model chemistry: B1B95/6-31G(2df,p)

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	0.144
2	F	-0.190
3	H	0.092
4	C	-0.429
5	C	-0.429
6	H	0.129
7	H	0.129
8	H	0.140
9	H	0.140
10	H	0.137
11	H	0.137

	x	y	z
x	4.948	-0.036	0.000
y	-0.036	5.039	0.000
z	0.000	0.000	5.605

<r²>	84.666
(<r²>)^1/2	9.201

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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