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	hartrees
Energy at 0K	-10047.511400
Energy at 298.15K
HF Energy	-10047.511400
Nuclear repulsion energy	875.775411

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	1110	1071	154.29	3.21	0.53	0.70
2	A	694	669	254.81	5.97	0.64	0.78
3	A	655	632	258.68	8.49	0.65	0.79
4	A	380	366	5.54	12.36	0.05	0.10
5	A	301	291	0.81	6.05	0.73	0.84
6	A	264	255	0.09	5.64	0.75	0.85
7	A	224	216	0.10	12.93	0.25	0.39
8	A	165	159	0.20	6.94	0.67	0.80
9	A	130	125	0.03	6.57	0.64	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.436	0.438	0.389
F2	0.533	0.672	1.733
Cl3	0.752	2.108	-0.483
Br4	1.861	-0.848	-0.155
I5	-1.610	-0.280	-0.081

	C1	F2	Cl3	Br4	I5
C1		1.3678	1.9105	1.9950	2.2192
F2	1.3678		2.6499	2.7636	2.9654
Cl3	1.9105	2.6499		3.1743	3.3833
Br4	1.9950	2.7636	3.1743		3.5185
I5	2.2192	2.9654	3.3833	3.5185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	106.690	F2	C1	Br4	109.108
F2	C1	I5	109.212	Cl3	C1	Br4	108.721
Cl3	C1	I5	109.799	Br4	C1	I5	113.107

All results from a given calculation for CFClBrI (fluorochlorobromoiodomethane)

using model chemistry: B3LYPultrafine/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	-0.314
2	F	-0.212
3	Cl	0.052
4	Br	0.196
5	I	0.277

	x	y	z	Total
	-0.588	-1.251	-0.243	1.404
CHELPG
AIM
ESP

	x	y	z
x	11.048	0.334	-0.149
y	0.334	8.281	-0.376
z	-0.149	-0.376	4.263

<r²>	458.527
(<r²>)^1/2	21.413