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	hartrees
Energy at 0K	-3516.675523
Energy at 298.15K	-3516.679660
HF Energy	-3516.675523
Nuclear repulsion energy	385.270870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3101	0.10
2	A'	1170	1163	29.45
3	A'	624	620	159.42
4	A'	574	570	12.93
5	A'	303	301	0.20
6	A'	207	205	0.00
7	A"	1211	1203	16.58
8	A"	611	607	183.30
9	A"	200	199	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.688	-0.123	0.000
H2	-1.606	0.467	0.000
Br3	0.832	1.131	0.000
Cl4	-0.688	-1.156	1.504
Cl5	-0.688	-1.156	-1.504

	C1	H2	Br3	Cl4	Cl5
C1		1.0910	1.9700	1.8251	1.8251
H2	1.0910		2.5267	2.3957	2.3957
Br3	1.9700	2.5267		3.1308	3.1308
Cl4	1.8251	2.3957	3.1308		3.0090
Cl5	1.8251	2.3957	3.1308	3.0090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.784	H2	C1	Cl4	107.813
H2	C1	Cl5	107.813	Br3	C1	Cl4	111.109
Br3	C1	Cl5	111.109	Cl4	C1	Cl5	111.041

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

using model chemistry: BLYP/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	-0.448
2	H	0.305
3	Br	0.053
4	Cl	0.045
5	Cl	0.045

	x	y	z	Total
	-0.686	1.067	0.000	1.268
CHELPG
AIM
ESP

	x	y	z
x	5.582	1.951	0.000
y	1.951	7.147	0.000
z	0.000	0.000	7.705

<r²>	243.679
(<r²>)^1/2	15.610

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

using model chemistry: BLYP/3-21G*

States and conformations

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