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	hartrees
Energy at 0K	-218.143764
Energy at 298.15K	-218.151594
HF Energy	-218.143764
Nuclear repulsion energy	132.636705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3042	19.10
2	A'	3159	3037	37.63
3	A'	3066	2948	6.19
4	A'	3050	2932	38.15
5	A'	1483	1426	4.86
6	A'	1459	1403	7.18
7	A'	1396	1342	23.96
8	A'	1361	1308	10.40
9	A'	1193	1147	18.32
10	A'	1157	1112	56.24
11	A'	969	932	32.25
12	A'	842	809	9.85
13	A'	474	456	2.55
14	A'	349	336	0.98
15	A'	258	248	0.12
16	A"	3162	3041	12.19
17	A"	3153	3031	0.21
18	A"	3062	2944	14.07
19	A"	1456	1400	0.44
20	A"	1451	1395	0.93
21	A"	1402	1348	35.87
22	A"	1352	1300	0.70
23	A"	1174	1129	12.49
24	A"	935	899	0.05
25	A"	921	885	0.88
26	A"	406	390	6.66
27	A"	214	206	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.240	0.000
F2	-0.866	1.042	0.000
H3	1.141	0.931	0.000
C4	0.278	-0.583	1.267
C5	0.278	-0.583	-1.267
H6	1.193	-1.189	1.337
H7	1.193	-1.189	-1.337
H8	0.226	0.070	2.150
H9	0.226	0.070	-2.150
H10	-0.591	-1.260	1.285
H11	-0.591	-1.260	-1.285

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3967	1.1053	1.5112	1.5112	2.1610	2.1610	2.1576	2.1576	2.1576	2.1576
F2	1.3967		2.0100	2.3568	2.3568	3.3177	3.3177	2.6001	2.6001	2.6504	2.6504
H3	1.1053	2.0100		2.1546	2.1546	2.5069	2.5069	2.4901	2.4901	3.0736	3.0736
C4	1.5112	2.3568	2.1546		2.5345	1.1005	2.8262	1.0995	3.4798	1.1011	2.7795
C5	1.5112	2.3568	2.1546	2.5345		2.8262	1.1005	3.4798	1.0995	2.7795	1.1011
H6	2.1610	3.3177	2.5069	1.1005	2.8262		2.6735	1.7844	3.8317	1.7862	3.1719
H7	2.1610	3.3177	2.5069	2.8262	1.1005	2.6735		3.8317	1.7844	3.1719	1.7862
H8	2.1576	2.6001	2.4901	1.0995	3.4798	1.7844	3.8317		4.3005	1.7847	3.7731
H9	2.1576	2.6001	2.4901	3.4798	1.0995	3.8317	1.7844	4.3005		3.7731	1.7847
H10	2.1576	2.6504	3.0736	1.1011	2.7795	1.7862	3.1719	1.7847	3.7731		2.5697
H11	2.1576	2.6504	3.0736	2.7795	1.1011	3.1719	1.7862	3.7731	1.7847	2.5697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.473	C1	C4	H10	110.381
C1	C5	H7	110.683	C1	C5	H9	110.473
C1	C5	H11	110.381	F2	C1	H3	106.321
F2	C1	C4	108.223	F2	C1	C5	108.223
H3	C1	C4	109.891	H3	C1	C5	109.891
C4	C1	C5	113.981	H7	C5	H9	108.403
H7	C5	H11	108.446	H8	C4	H10	108.382
H9	C5	H11	108.382

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

using model chemistry: PBE1PBE/cc-pVDZ

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	0.088
2	F	-0.260
3	H	0.025
4	C	-0.074
5	C	-0.074
6	H	0.043
7	H	0.043
8	H	0.054
9	H	0.054
10	H	0.051
11	H	0.051

	x	y	z	Total
	1.366	-1.098	0.000	1.752
CHELPG
AIM
ESP

	x	y	z
x	4.958	-0.004	0.000
y	-0.004	5.048	0.000
z	0.000	0.000	5.663

<r²>	85.458
(<r²>)^1/2	9.244

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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