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	hartrees
Energy at 0K	-44.419919
Energy at 298.15K	-44.427955
HF Energy	-44.419919
Nuclear repulsion energy	77.513393

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'	3278	2962	115.45	56.26	0.44	0.61
2	A'	3268	2952	82.63	85.32	0.74	0.85
3	A'	3235	2922	13.57	171.61	0.39	0.56
4	A'	3193	2885	16.84	232.46	0.01	0.01
5	A'	1639	1480	5.11	2.64	0.73	0.85
6	A'	1621	1464	3.81	11.95	0.75	0.86
7	A'	1560	1409	20.37	4.15	0.32	0.48
8	A'	1500	1355	19.82	7.47	0.71	0.83
9	A'	1298	1172	10.51	2.35	0.22	0.37
10	A'	1257	1136	62.00	2.86	0.74	0.85
11	A'	1044	943	72.54	8.95	0.65	0.78
12	A'	873	789	12.75	10.84	0.15	0.26
13	A'	506	457	4.60	0.48	0.06	0.11
14	A'	370	334	0.51	0.24	0.18	0.31
15	A'	270	244	0.18	0.01	0.74	0.85
16	A"	3270	2954	34.45	55.70	0.75	0.86
17	A"	3257	2943	1.78	8.90	0.75	0.86
18	A"	3187	2879	27.34	3.79	0.75	0.86
19	A"	1616	1460	0.01	12.19	0.75	0.86
20	A"	1612	1457	0.21	10.01	0.75	0.86
21	A"	1561	1410	21.09	0.06	0.75	0.86
22	A"	1495	1350	5.71	2.55	0.75	0.86
23	A"	1243	1123	14.02	5.55	0.75	0.86
24	A"	1012	914	0.00	4.28	0.75	0.86
25	A"	1004	907	0.03	0.75	0.75	0.86
26	A"	435	393	8.87	0.70	0.75	0.86
27	A"	223	201	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.246	0.000
F2	-0.866	1.036	0.000
H3	1.117	0.936	0.000
C4	0.278	-0.583	1.278
C5	0.278	-0.583	-1.278
H6	1.185	-1.179	1.341
H7	1.185	-1.179	-1.341
H8	0.230	0.064	2.149
H9	0.230	0.064	-2.149
H10	-0.578	-1.252	1.299
H11	-0.578	-1.252	-1.299

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3905	1.0862	1.5238	1.5238	2.1570	2.1570	2.1570	2.1570	2.1597	2.1597
F2	1.3905		1.9860	2.3592	2.3592	3.3036	3.3036	2.6009	2.6009	2.6467	2.6467
H3	1.0862	1.9860		2.1555	2.1555	2.5052	2.5052	2.4828	2.4828	3.0574	3.0574
C4	1.5238	2.3592	2.1555		2.5567	1.0873	2.8353	1.0858	3.4881	1.0865	2.7967
C5	1.5238	2.3592	2.1555	2.5567		2.8353	1.0873	3.4881	1.0858	2.7967	1.0865
H6	2.1570	3.3036	2.5052	1.0873	2.8353		2.6819	1.7636	3.8257	1.7654	3.1753
H7	2.1570	3.3036	2.5052	2.8353	1.0873	2.6819		3.8257	1.7636	3.1753	1.7654
H8	2.1570	2.6009	2.4828	1.0858	3.4881	1.7636	3.8257		4.2976	1.7629	3.7776
H9	2.1570	2.6009	2.4828	3.4881	1.0858	3.8257	1.7636	4.2976		3.7776	1.7629
H10	2.1597	2.6467	3.0574	1.0865	2.7967	1.7654	3.1753	1.7629	3.7776		2.5974
H11	2.1597	2.6467	3.0574	2.7967	1.0865	3.1753	1.7654	3.7776	1.7629	2.5974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.369	C1	C4	H10	110.536
C1	C5	H7	110.276	C1	C5	H9	110.369
C1	C5	H11	110.536	F2	C1	H3	105.966
F2	C1	C4	108.009	F2	C1	C5	108.009
H3	C1	C4	110.221	H3	C1	C5	110.221
C4	C1	C5	114.046	H7	C5	H9	108.497
H7	C5	H11	108.609	H8	C4	H10	108.494
H9	C5	H11	108.494

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

using model chemistry: HF/CEP-121G*

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	0.356
2	F	-0.393
3	H	0.125
4	C	-0.544
5	C	-0.544
6	H	0.154
7	H	0.154
8	H	0.183
9	H	0.183
10	H	0.163
11	H	0.163

	x	y	z	Total
	1.701	-1.297	0.000	2.139
CHELPG
AIM
ESP

	x	y	z
x	4.954	-0.011	0.000
y	-0.011	4.966	0.000
z	0.000	0.000	5.406

<r²>	73.721
(<r²>)^1/2	8.586

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

using model chemistry: HF/CEP-121G*

States and conformations

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