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	hartrees
Energy at 0K	-218.118957
Energy at 298.15K	-218.126654
HF Energy	-218.118957
Nuclear repulsion energy	132.003249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3041	22.14
2	A'	3068	3036	40.51
3	A'	2984	2953	8.01
4	A'	2935	2904	40.34
5	A'	1461	1446	4.13
6	A'	1440	1426	4.90
7	A'	1359	1345	15.84
8	A'	1337	1323	10.52
9	A'	1158	1146	10.09
10	A'	1126	1114	51.23
11	A'	934	925	32.05
12	A'	811	803	5.04
13	A'	458	454	1.80
14	A'	335	331	0.96
15	A'	247	244	0.04
16	A"	3071	3040	14.08
17	A"	3061	3030	0.11
18	A"	2980	2950	14.19
19	A"	1435	1420	0.05
20	A"	1428	1414	0.00
21	A"	1351	1337	28.28
22	A"	1322	1309	2.89
23	A"	1129	1118	14.04
24	A"	909	899	0.03
25	A"	892	882	0.58
26	A"	390	386	4.86
27	A"	207	205	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	0.245	0.000
F2	-0.865	1.052	0.000
H3	1.151	0.927	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	-0.591	-1.267	1.290
H11	-0.591	-1.267	-1.290

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3984	1.1089	1.5238	1.5238	2.1719	2.1719	2.1700	2.1700	2.1690	2.1690
F2	1.3984		2.0204	2.3711	2.3711	3.3304	3.3304	2.6156	2.6156	2.6679	2.6679
H3	1.1089	2.0204		2.1651	2.1651	2.5111	2.5111	2.5052	2.5052	3.0846	3.0846
C4	1.5238	2.3711	2.1651		2.5517	1.1019	2.8400	1.1008	3.4992	1.1022	2.7927
C5	1.5238	2.3711	2.1651	2.5517		2.8400	1.1019	3.4992	1.1008	2.7927	1.1022
H6	2.1719	3.3304	2.5111	1.1019	2.8400		2.6850	1.7865	3.8471	1.7877	3.1818
H7	2.1719	3.3304	2.5111	2.8400	1.1019	2.6850		3.8471	1.7865	3.1818	1.7877
H8	2.1700	2.6156	2.5052	1.1008	3.4992	1.7865	3.8471		4.3236	1.7880	3.7886
H9	2.1700	2.6156	2.5052	3.4992	1.1008	3.8471	1.7865	4.3236		3.7886	1.7880
H10	2.1690	2.6679	3.0846	1.1022	2.7927	1.7877	3.1818	1.7880	3.7886		2.5803
H11	2.1690	2.6679	3.0846	2.7927	1.1022	3.1818	1.7877	3.7886	1.7880	2.5803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.510	C1	C4	H10	110.344
C1	C5	H7	110.592	C1	C5	H9	110.510
C1	C5	H11	110.344	F2	C1	H3	106.810
F2	C1	C4	108.395	F2	C1	C5	108.395
H3	C1	C4	109.644	H3	C1	C5	109.644
C4	C1	C5	113.710	H7	C5	H9	108.405
H7	C5	H11	108.408	H8	C4	H10	108.512
H9	C5	H11	108.512

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

using model chemistry: PBEPBE/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>	86.113
(<r²>)^1/2	9.280

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

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

States and conformations

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