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	hartrees
Energy at 0K	-218.343282
Energy at 298.15K	-218.351104
HF Energy	-218.343282
Nuclear repulsion energy	132.195977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3021	31.29
2	A'	3145	3010	43.55
3	A'	3074	2943	23.82
4	A'	3058	2927	10.16
5	A'	1493	1429	8.54
6	A'	1466	1404	5.15
7	A'	1404	1344	21.46
8	A'	1354	1296	8.96
9	A'	1195	1144	11.83
10	A'	1144	1095	59.27
11	A'	950	910	44.14
12	A'	828	793	17.77
13	A'	485	464	3.17
14	A'	360	345	1.24
15	A'	249	238	0.07
16	A"	3152	3018	16.60
17	A"	3138	3004	0.92
18	A"	3054	2924	14.73
19	A"	1466	1403	0.18
20	A"	1459	1396	0.54
21	A"	1412	1352	31.55
22	A"	1361	1303	0.00
23	A"	1174	1123	12.17
24	A"	944	904	0.02
25	A"	928	888	0.65
26	A"	412	395	6.89
27	A"	195	186	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	0.238	0.000
F2	-0.876	1.048	0.000
H3	1.127	0.940	0.000
C4	0.280	-0.586	1.271
C5	0.280	-0.586	-1.271
H6	1.202	-1.181	1.329
H7	1.202	-1.181	-1.329
H8	0.233	0.066	2.152
H9	0.233	0.066	-2.152
H10	-0.579	-1.269	1.287
H11	-0.579	-1.269	-1.287

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4120	1.1004	1.5148	1.5148	2.1511	2.1511	2.1595	2.1595	2.1601	2.1601
F2	1.4120		2.0063	2.3711	2.3711	3.3243	3.3243	2.6123	2.6123	2.6668	2.6668
H3	1.1004	2.0063		2.1593	2.1593	2.5041	2.5041	2.4892	2.4892	3.0742	3.0742
C4	1.5148	2.3711	2.1593		2.5430	1.0988	2.8222	1.0967	3.4855	1.0983	2.7845
C5	1.5148	2.3711	2.1593	2.5430		2.8222	1.0988	3.4855	1.0967	2.7845	1.0983
H6	2.1511	3.3243	2.5041	1.0988	2.8222		2.6574	1.7814	3.8225	1.7842	3.1662
H7	2.1511	3.3243	2.5041	2.8222	1.0988	2.6574		3.8225	1.7814	3.1662	1.7842
H8	2.1595	2.6123	2.4892	1.0967	3.4855	1.7814	3.8225		4.3043	1.7860	3.7778
H9	2.1595	2.6123	2.4892	3.4855	1.0967	3.8225	1.7814	4.3043		3.7778	1.7860
H10	2.1601	2.6668	3.0742	1.0983	2.7845	1.7842	3.1662	1.7860	3.7778		2.5746
H11	2.1601	2.6668	3.0742	2.7845	1.0983	3.1662	1.7842	3.7778	1.7860	2.5746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.547	C1	C4	H10	110.502
C1	C5	H7	109.762	C1	C5	H9	110.547
C1	C5	H11	110.502	F2	C1	H3	105.313
F2	C1	C4	108.166	F2	C1	C5	108.166
H3	C1	C4	110.308	H3	C1	C5	110.308
C4	C1	C5	114.154	H7	C5	H9	108.467
H7	C5	H11	108.596	H8	C4	H10	108.913
H9	C5	H11	108.913

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

using model chemistry: wB97X-D/aug-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	0.739
2	F	-0.538
3	H	-0.350
4	C	0.441
5	C	0.441
6	H	-0.112
7	H	-0.112
8	H	-0.143
9	H	-0.143
10	H	-0.112
11	H	-0.112

	x	y	z	Total
	1.606	-1.279	0.000	2.054
CHELPG
AIM
ESP

	x	y	z
x	5.814	-0.132	0.000
y	-0.132	5.955	0.000
z	0.000	0.000	6.554

<r²>	86.152
(<r²>)^1/2	9.282

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

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

States and conformations

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