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	hartrees
Energy at 0K	-218.118955
Energy at 298.15K	-218.126657
HF Energy	-218.118955
Nuclear repulsion energy	132.002915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3041	22.14
2	A'	3067	3036	40.53
3	A'	2983	2952	7.97
4	A'	2933	2903	40.39
5	A'	1461	1446	4.22
6	A'	1441	1426	4.77
7	A'	1359	1345	15.75
8	A'	1336	1322	10.78
9	A'	1158	1146	10.38
10	A'	1126	1114	51.06
11	A'	935	925	31.86
12	A'	811	802	5.03
13	A'	458	453	1.78
14	A'	336	333	0.97
15	A'	248	245	0.05
16	A"	3070	3039	14.02
17	A"	3061	3029	0.15
18	A"	2979	2949	14.19
19	A"	1434	1420	0.05
20	A"	1429	1414	0.01
21	A"	1351	1337	28.27
22	A"	1321	1307	3.00
23	A"	1129	1118	13.98
24	A"	908	898	0.03
25	A"	891	882	0.57
26	A"	391	387	4.86
27	A"	208	206	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	0.245	0.000
F2	-0.865	1.052	0.000
H3	1.151	0.926	0.000
C4	0.277	-0.588	1.276
C5	0.277	-0.588	-1.276
H6	1.194	-1.195	1.343
H7	1.194	-1.195	-1.343
H8	0.226	0.063	2.162
H9	0.226	0.063	-2.162
H10	-0.592	-1.267	1.291
H11	-0.592	-1.267	-1.291

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3983	1.1089	1.5238	1.5238	2.1719	2.1719	2.1700	2.1700	2.1691	2.1691
F2	1.3983		2.0203	2.3711	2.3711	3.3305	3.3305	2.6155	2.6155	2.6681	2.6681
H3	1.1089	2.0203		2.1651	2.1651	2.5111	2.5111	2.5051	2.5051	3.0847	3.0847
C4	1.5238	2.3711	2.1651		2.5518	1.1019	2.8402	1.1008	3.4992	1.1022	2.7931
C5	1.5238	2.3711	2.1651	2.5518		2.8402	1.1019	3.4992	1.1008	2.7931	1.1022
H6	2.1719	3.3305	2.5111	1.1019	2.8402		2.6854	1.7865	3.8473	1.7877	3.1823
H7	2.1719	3.3305	2.5111	2.8402	1.1019	2.6854		3.8473	1.7865	3.1823	1.7877
H8	2.1700	2.6155	2.5051	1.1008	3.4992	1.7865	3.8473		4.3236	1.7879	3.7889
H9	2.1700	2.6155	2.5051	3.4992	1.1008	3.8473	1.7865	4.3236		3.7889	1.7879
H10	2.1691	2.6681	3.0847	1.1022	2.7931	1.7877	3.1823	1.7879	3.7889		2.5811
H11	2.1691	2.6681	3.0847	2.7931	1.1022	3.1823	1.7877	3.7889	1.7879	2.5811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.509	C1	C4	H10	110.355
C1	C5	H7	110.597	C1	C5	H9	110.509
C1	C5	H11	110.355	F2	C1	H3	106.802
F2	C1	C4	108.396	F2	C1	C5	108.396
H3	C1	C4	109.640	H3	C1	C5	109.640
C4	C1	C5	113.720	H7	C5	H9	108.403
H7	C5	H11	108.406	H8	C4	H10	108.501
H9	C5	H11	108.501

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

using model chemistry: PBEPBEultrafine/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	0.114
2	F	-0.143
3	H	0.087
4	C	-0.429
5	C	-0.429
6	H	0.128
7	H	0.128
8	H	0.137
9	H	0.137
10	H	0.135
11	H	0.135

	x	y	z	Total
	1.174	-0.985	0.000	1.532
CHELPG
AIM
ESP

	x	y	z
x	5.121	-0.055	0.000
y	-0.055	5.231	0.000
z	0.000	0.000	5.854

<r²>	86.115
(<r²>)^1/2	9.280

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

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

States and conformations

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