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	hartrees
Energy at 0K	-218.310806
Energy at 298.15K	-218.318624
HF Energy	-218.310806
Nuclear repulsion energy	132.323488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3036	21.92
2	A'	3142	3032	41.16
3	A'	3051	2944	6.93
4	A'	3033	2927	39.30
5	A'	1481	1429	4.99
6	A'	1459	1408	6.54
7	A'	1394	1345	19.95
8	A'	1356	1309	11.73
9	A'	1187	1146	15.23
10	A'	1148	1108	55.19
11	A'	959	925	35.83
12	A'	832	803	10.33
13	A'	473	456	2.55
14	A'	349	337	1.00
15	A'	257	248	0.13
16	A"	3144	3034	13.49
17	A"	3135	3025	0.06
18	A"	3047	2941	15.91
19	A"	1454	1404	0.10
20	A"	1450	1399	0.48
21	A"	1397	1348	33.21
22	A"	1351	1304	1.56
23	A"	1166	1125	13.89
24	A"	933	900	0.00
25	A"	920	888	0.73
26	A"	404	390	6.62
27	A"	214	207	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.239	0.000
F2	-0.868	1.046	0.000
H3	1.142	0.930	0.000
C4	0.278	-0.585	1.271
C5	0.278	-0.585	-1.271
H6	1.194	-1.191	1.341
H7	1.194	-1.191	-1.341
H8	0.228	0.070	2.154
H9	0.228	0.070	-2.154
H10	-0.590	-1.262	1.292
H11	-0.590	-1.262	-1.292

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4021	1.1057	1.5144	1.5144	2.1639	2.1639	2.1609	2.1609	2.1626	2.1626
F2	1.4021		2.0131	2.3641	2.3641	3.3254	3.3254	2.6065	2.6065	2.6601	2.6601
H3	1.1057	2.0131		2.1572	2.1572	2.5096	2.5096	2.4923	2.4923	3.0777	3.0777
C4	1.5144	2.3641	2.1572		2.5420	1.1011	2.8337	1.1000	3.4870	1.1014	2.7899
C5	1.5144	2.3641	2.1572	2.5420		2.8337	1.1011	3.4870	1.1000	2.7899	1.1014
H6	2.1639	3.3254	2.5096	1.1011	2.8337		2.6820	1.7844	3.8388	1.7865	3.1818
H7	2.1639	3.3254	2.5096	2.8337	1.1011	2.6820		3.8388	1.7844	3.1818	1.7865
H8	2.1609	2.6065	2.4923	1.1000	3.4870	1.7844	3.8388		4.3073	1.7849	3.7841
H9	2.1609	2.6065	2.4923	3.4870	1.1000	3.8388	1.7844	4.3073		3.7841	1.7849
H10	2.1626	2.6601	3.0777	1.1014	2.7899	1.7865	3.1818	1.7849	3.7841		2.5847
H11	2.1626	2.6601	3.0777	2.7899	1.1014	3.1818	1.7865	3.7841	1.7849	2.5847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.481	C1	C4	H10	110.536
C1	C5	H7	110.662	C1	C5	H9	110.481
C1	C5	H11	110.536	F2	C1	H3	106.185
F2	C1	C4	108.246	F2	C1	C5	108.246
H3	C1	C4	109.856	H3	C1	C5	109.856
C4	C1	C5	114.122	H7	C5	H9	108.328
H7	C5	H11	108.409	H8	C4	H10	108.346
H9	C5	H11	108.346

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

using model chemistry: B3PW91/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	0.089
2	F	-0.260
3	H	0.025
4	C	-0.072
5	C	-0.072
6	H	0.042
7	H	0.042
8	H	0.053
9	H	0.053
10	H	0.050
11	H	0.050

	x	y	z	Total
	1.374	-1.111	0.000	1.767
CHELPG
AIM
ESP

	x	y	z
x	4.968	-0.013	0.000
y	-0.013	5.062	0.000
z	0.000	0.000	5.680

<r²>	85.782
(<r²>)^1/2	9.262

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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