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	hartrees
Energy at 0K	-218.480368
Energy at 298.15K	-218.488186
HF Energy	-218.480368
Nuclear repulsion energy	132.447460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3114	33.81
2	A'	3107	3107	43.05
3	A'	3040	3040	10.09
4	A'	3031	3031	23.63
5	A'	1510	1510	7.22
6	A'	1491	1491	6.14
7	A'	1420	1420	14.53
8	A'	1370	1370	11.10
9	A'	1198	1198	8.71
10	A'	1146	1146	48.43
11	A'	938	938	52.98
12	A'	819	819	13.59
13	A'	478	478	3.03
14	A'	352	352	1.04
15	A'	251	251	0.08
16	A"	3111	3111	17.72
17	A"	3099	3099	0.32
18	A"	3035	3035	13.52
19	A"	1487	1487	0.02
20	A"	1480	1480	0.12
21	A"	1410	1410	25.64
22	A"	1382	1382	3.27
23	A"	1159	1159	16.06
24	A"	944	944	0.27
25	A"	932	932	0.15
26	A"	408	408	6.64
27	A"	212	212	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	0.238	0.000
F2	-0.877	1.043	0.000
H3	1.124	0.935	0.000
C4	0.282	-0.584	1.272
C5	0.282	-0.584	-1.272
H6	1.195	-1.177	1.339
H7	1.195	-1.177	-1.339
H8	0.228	0.065	2.146
H9	0.228	0.065	-2.146
H10	-0.573	-1.262	1.289
H11	-0.573	-1.262	-1.289

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4110	1.0934	1.5143	1.5143	2.1518	2.1518	2.1538	2.1538	2.1540	2.1540
F2	1.4110		2.0034	2.3681	2.3681	3.3191	3.3191	2.6050	2.6050	2.6584	2.6584
H3	1.0934	2.0034		2.1528	2.1528	2.5022	2.5022	2.4830	2.4830	3.0603	3.0603
C4	1.5143	2.3681	2.1528		2.5442	1.0912	2.8295	1.0896	3.4797	1.0909	2.7836
C5	1.5143	2.3681	2.1528	2.5442		2.8295	1.0912	3.4797	1.0896	2.7836	1.0909
H6	2.1518	3.3191	2.5022	1.0912	2.8295		2.6788	1.7683	3.8243	1.7705	3.1686
H7	2.1518	3.3191	2.5022	2.8295	1.0912	2.6788		3.8243	1.7683	3.1686	1.7705
H8	2.1538	2.6050	2.4830	1.0896	3.4797	1.7683	3.8243		4.2924	1.7710	3.7684
H9	2.1538	2.6050	2.4830	3.4797	1.0896	3.8243	1.7683	4.2924		3.7684	1.7710
H10	2.1540	2.6584	3.0603	1.0909	2.7836	1.7705	3.1686	1.7710	3.7684		2.5776
H11	2.1540	2.6584	3.0603	2.7836	1.0909	3.1686	1.7705	3.7684	1.7710	2.5776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.553	C1	C4	H10	110.486
C1	C5	H7	110.292	C1	C5	H9	110.553
C1	C5	H11	110.486	F2	C1	H3	105.553
F2	C1	C4	108.046	F2	C1	C5	108.046
H3	C1	C4	110.243	H3	C1	C5	110.243
C4	C1	C5	114.292	H7	C5	H9	108.355
H7	C5	H11	108.464	H8	C4	H10	108.623
H9	C5	H11	108.623

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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	0.199
2	F	-0.269
3	H	0.049
4	C	-0.237
5	C	-0.237
6	H	0.074
7	H	0.074
8	H	0.094
9	H	0.094
10	H	0.080
11	H	0.080

	x	y	z	Total
	1.537	-1.220	0.000	1.962
CHELPG
AIM
ESP

	x	y	z
x	5.571	-0.089	0.000
y	-0.089	5.692	0.000
z	0.000	0.000	6.333

<r²>	86.078
(<r²>)^1/2	9.278

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

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

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