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	hartrees
Energy at 0K	-218.403715
Energy at 298.15K	-218.411545
HF Energy	-218.403715
Nuclear repulsion energy	132.854218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3009	30.67
2	A'	3138	3002	40.74
3	A'	3063	2930	23.79
4	A'	3059	2926	9.25
5	A'	1516	1450	9.44
6	A'	1489	1424	5.16
7	A'	1422	1361	18.20
8	A'	1369	1309	11.59
9	A'	1206	1154	10.65
10	A'	1164	1113	60.99
11	A'	956	914	48.58
12	A'	832	796	12.04
13	A'	491	469	3.05
14	A'	360	345	1.09
15	A'	242	232	0.07
16	A"	3143	3006	16.21
17	A"	3132	2996	0.40
18	A"	3056	2923	13.42
19	A"	1491	1426	0.04
20	A"	1480	1415	0.00
21	A"	1423	1361	30.87
22	A"	1385	1325	0.03
23	A"	1172	1122	14.25
24	A"	955	914	0.18
25	A"	934	894	0.41
26	A"	417	399	6.50
27	A"	190	182	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	0.240	0.000
F2	-0.866	1.049	0.000
H3	1.125	0.929	0.000
C4	0.277	-0.586	1.266
C5	0.277	-0.586	-1.266
H6	1.192	-1.177	1.325
H7	1.192	-1.177	-1.325
H8	0.224	0.057	2.143
H9	0.224	0.057	-2.143
H10	-0.576	-1.266	1.276
H11	-0.576	-1.266	-1.276

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3998	1.0928	1.5117	1.5117	2.1449	2.1449	2.1513	2.1513	2.1503	2.1503
F2	1.3998		1.9945	2.3625	2.3625	3.3079	3.3079	2.6006	2.6006	2.6592	2.6592
H3	1.0928	1.9945		2.1489	2.1489	2.4888	2.4888	2.4827	2.4827	3.0560	3.0560
C4	1.5117	2.3625	2.1489		2.5319	1.0905	2.8109	1.0888	3.4694	1.0903	2.7663
C5	1.5117	2.3625	2.1489	2.5319		2.8109	1.0905	3.4694	1.0888	2.7663	1.0903
H6	2.1449	3.3079	2.4888	1.0905	2.8109		2.6509	1.7681	3.8062	1.7703	3.1467
H7	2.1449	3.3079	2.4888	2.8109	1.0905	2.6509		3.8062	1.7681	3.1467	1.7703
H8	2.1513	2.6006	2.4827	1.0888	3.4694	1.7681	3.8062		4.2857	1.7721	3.7526
H9	2.1513	2.6006	2.4827	3.4694	1.0888	3.8062	1.7681	4.2857		3.7526	1.7721
H10	2.1503	2.6592	3.0560	1.0903	2.7663	1.7703	3.1467	1.7721	3.7526		2.5530
H11	2.1503	2.6592	3.0560	2.7663	1.0903	3.1467	1.7703	3.7526	1.7721	2.5530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.586	C1	C4	H10	110.412
C1	C5	H7	109.975	C1	C5	H9	110.586
C1	C5	H11	110.412	F2	C1	H3	105.627
F2	C1	C4	108.409	F2	C1	C5	108.409
H3	C1	C4	110.150	H3	C1	C5	110.150
C4	C1	C5	113.744	H7	C5	H9	108.451
H7	C5	H11	108.537	H8	C4	H10	108.823
H9	C5	H11	108.823

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

using model chemistry: wB97X-D/aug-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	0.596
2	F	-0.529
3	H	0.285
4	C	-0.981
5	C	-0.981
6	H	0.294
7	H	0.294
8	H	0.237
9	H	0.237
10	H	0.274
11	H	0.274

	x	y	z	Total
	1.544	-1.238	0.000	1.979
CHELPG
AIM
ESP

	x	y	z
x	5.762	-0.116	0.000
y	-0.116	5.905	0.000
z	0.000	0.000	6.502

<r²>	85.466
(<r²>)^1/2	9.245

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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