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	hartrees
Energy at 0K	-3530.953208
Energy at 298.15K	-3530.957610
HF Energy	-3530.953208
Nuclear repulsion energy	394.756341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3063	0.57
2	A'	1210	1151	35.78
3	A'	734	699	133.39
4	A'	613	583	27.82
5	A'	339	322	0.32
6	A'	227	216	0.00
7	A"	1264	1202	22.98
8	A"	782	744	163.01
9	A"	222	211	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.671	-0.141	0.000
H2	-1.573	0.461	0.000
Br3	0.812	1.109	0.000
Cl4	-0.671	-1.130	1.463
Cl5	-0.671	-1.130	-1.463

	C1	H2	Br3	Cl4	Cl5
C1		1.0848	1.9396	1.7655	1.7655
H2	1.0848		2.4718	2.3418	2.3418
Br3	1.9396	2.4718		3.0578	3.0578
Cl4	1.7655	2.3418	3.0578		2.9256
Cl5	1.7655	2.3418	3.0578	2.9256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.163	H2	C1	Cl4	108.104
H2	C1	Cl5	108.104	Br3	C1	Cl4	111.154
Br3	C1	Cl5	111.154	Cl4	C1	Cl5	111.899

All results from a given calculation for CHBrCl₂ (Methane, bromodichloro-)

using model chemistry: mPW1PW91/6-31G**

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	-0.373
2	H	0.266
3	Br	-0.016
4	Cl	0.062
5	Cl	0.062

	x	y	z	Total
	-0.914	0.733	0.000	1.171
CHELPG
AIM
ESP

	x	y	z
x	5.786	1.710	0.000
y	1.710	7.176	0.000
z	0.000	0.000	7.535

<r²>	233.460
(<r²>)^1/2	15.279

All results from a given calculation for CHBrCl2 (Methane, bromodichloro-)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for CHBrCl₂ (Methane, bromodichloro-)