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	hartrees
Energy at 0K	-218.193286
Energy at 298.15K	-218.201001
HF Energy	-218.193286
Nuclear repulsion energy	131.947548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3034	25.51
2	A'	3049	3028	41.54
3	A'	2974	2954	9.27
4	A'	2945	2924	30.31
5	A'	1457	1447	7.27
6	A'	1438	1428	6.36
7	A'	1360	1350	16.29
8	A'	1316	1307	9.28
9	A'	1156	1148	9.58
10	A'	1107	1099	48.40
11	A'	914	907	42.62
12	A'	803	798	11.54
13	A'	460	457	2.46
14	A'	341	338	1.07
15	A'	244	242	0.07
16	A"	3053	3032	16.16
17	A"	3042	3021	0.04
18	A"	2971	2950	12.98
19	A"	1432	1422	0.00
20	A"	1426	1416	0.07
21	A"	1352	1343	32.63
22	A"	1325	1316	1.45
23	A"	1130	1122	15.15
24	A"	908	901	0.18
25	A"	896	890	0.46
26	A"	395	392	5.97
27	A"	207	206	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	0.239	0.000
F2	-0.879	1.050	0.000
H3	1.137	0.937	0.000
C4	0.282	-0.586	1.273
C5	0.282	-0.586	-1.273
H6	1.202	-1.184	1.342
H7	1.202	-1.184	-1.342
H8	0.227	0.065	2.155
H9	0.227	0.065	-2.155
H10	-0.579	-1.270	1.287
H11	-0.579	-1.270	-1.287

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4159	1.1039	1.5171	1.5171	2.1614	2.1614	2.1624	2.1624	2.1616	2.1616
F2	1.4159		2.0184	2.3759	2.3759	3.3347	3.3347	2.6143	2.6143	2.6696	2.6696
H3	1.1039	2.0184		2.1617	2.1617	2.5112	2.5112	2.4962	2.4962	3.0773	3.0773
C4	1.5171	2.3759	2.1617		2.5463	1.0993	2.8359	1.0976	3.4897	1.0991	2.7861
C5	1.5171	2.3759	2.1617	2.5463		2.8359	1.0993	3.4897	1.0976	2.7861	1.0991
H6	2.1614	3.3347	2.5112	1.0993	2.8359		2.6838	1.7812	3.8391	1.7835	3.1763
H7	2.1614	3.3347	2.5112	2.8359	1.0993	2.6838		3.8391	1.7812	3.1763	1.7835
H8	2.1624	2.6143	2.4962	1.0976	3.4897	1.7812	3.8391		4.3095	1.7844	3.7785
H9	2.1624	2.6143	2.4962	3.4897	1.0976	3.8391	1.7812	4.3095		3.7785	1.7844
H10	2.1616	2.6696	3.0773	1.0991	2.7861	1.7835	3.1763	1.7844	3.7785		2.5741
H11	2.1616	2.6696	3.0773	2.7861	1.0991	3.1763	1.7835	3.7785	1.7844	2.5741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.562	C1	C4	H10	110.412
C1	C5	H7	110.383	C1	C5	H9	110.562
C1	C5	H11	110.412	F2	C1	H3	105.791
F2	C1	C4	108.151	F2	C1	C5	108.151
H3	C1	C4	110.130	H3	C1	C5	110.130
C4	C1	C5	114.111	H7	C5	H9	108.337
H7	C5	H11	108.440	H8	C4	H10	108.641
H9	C5	H11	108.641

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	0.179
2	F	-0.229
3	H	0.044
4	C	-0.282
5	C	-0.282
6	H	0.086
7	H	0.086
8	H	0.104
9	H	0.104
10	H	0.094
11	H	0.094

	x	y	z	Total
	1.389	-1.112	0.000	1.779
CHELPG
AIM
ESP

	x	y	z
x	5.650	-0.065	0.000
y	-0.065	5.793	0.000
z	0.000	0.000	6.541

<r²>	86.480
(<r²>)^1/2	9.299

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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