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	hartrees
Energy at 0K	-7029.746463
Energy at 298.15K
HF Energy	-7029.746463
Nuclear repulsion energy	214.472497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3129	2994	12.06	98.56	0.10	0.19
2	A'	1548	1481	0.29	13.98	0.73	0.84
3	A'	1335	1277	65.17	2.75	0.57	0.73
4	A'	1098	1050	130.29	2.79	0.74	0.85
5	A'	575	550	45.87	25.22	0.26	0.41
6	A'	254	243	0.44	5.08	0.45	0.62
7	A"	3209	3070	5.87	64.40	0.75	0.86
8	A"	1245	1191	0.80	8.83	0.75	0.86
9	A"	890	852	1.22	4.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.535	-1.492	0.000
F2	-0.606	-2.286	0.000
I3	0.000	0.620	0.000
H4	1.122	-1.655	0.901
H5	1.122	-1.655	-0.901

	C1	F2	I3	H4	H5
C1		1.3903	2.1783	1.0871	1.0871
F2	1.3903		2.9684	2.0482	2.0482
I3	2.1783	2.9684		2.6910	2.6910
H4	1.0871	2.0482	2.6910		1.8011
H5	1.0871	2.0482	2.6910	1.8011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	110.625	F2	C1	H4	110.945
F2	C1	H5	110.945	I3	C1	H4	106.120
I3	C1	H5	106.120	H4	C1	H5	111.873

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: B1B95/3-21G

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	-0.235
2	F	-0.278
3	I	0.011
4	H	0.251
5	H	0.251

	x	y	z	Total
	1.715	-0.457	0.000	1.775
CHELPG
AIM
ESP

	x	y	z
x	4.514	-0.505	0.000
y	-0.505	7.260	0.000
z	0.000	0.000	4.273

<r²>	119.789
(<r²>)^1/2	10.945

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)