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	hartrees
Energy at 0K	-10046.903247
Energy at 298.15K
HF Energy	-10046.903247
Nuclear repulsion energy	906.107612

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	1102	1058	101.51	3.23	0.54	0.70
2	A	748	718	198.13	3.29	0.73	0.84
3	A	732	703	238.06	11.38	0.55	0.71
4	A	435	418	1.36	9.29	0.04	0.07
5	A	314	302	0.08	3.30	0.55	0.71
6	A	266	256	0.40	3.24	0.75	0.86
7	A	247	237	0.21	7.80	0.20	0.34
8	A	178	171	0.01	3.71	0.62	0.77
9	A	135	129	0.05	3.17	0.59	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.449	0.475	0.354
F2	0.542	0.712	1.708
Cl3	0.763	2.003	-0.505
Br4	1.767	-0.843	-0.143
I5	-1.554	-0.260	-0.074

	C1	F2	Cl3	Br4	I5
C1		1.3773	1.7804	1.9296	2.1761
F2	1.3773		2.5715	2.7101	2.9175
Cl3	1.7804	2.5715		3.0400	3.2672
Br4	1.9296	2.7101	3.0400		3.3720
I5	2.1761	2.9175	3.2672	3.3720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	108.367	F2	C1	Br4	108.930
F2	C1	I5	108.272	Cl3	C1	Br4	109.986
Cl3	C1	I5	110.936	Br4	C1	I5	110.288

All results from a given calculation for CFClBrI (fluorochlorobromoiodomethane)

using model chemistry: PBE1PBE/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	-0.061
2	F	-0.240
3	Cl	0.084
4	Br	0.060
5	I	0.157

	x	y	z	Total
	-0.298	-0.632	-0.606	0.925
CHELPG
AIM
ESP

	x	y	z
x	11.558	0.259	-0.161
y	0.259	9.369	-0.339
z	-0.161	-0.339	6.547

<r²>	428.428
(<r²>)^1/2	20.698