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	hartrees
Energy at 0K	-3517.122624
Energy at 298.15K
HF Energy	-3517.122624
Nuclear repulsion energy	394.619861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3081	1.01
2	A'	1228	1175	24.29
3	A'	716	685	132.73
4	A'	620	593	6.88
5	A'	330	315	0.15
6	A'	224	214	0.18
7	A"	1272	1217	13.65
8	A"	722	691	153.78
9	A"	217	207	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.680	-0.115	0.000
H2	-1.582	0.483	0.000
Br3	0.822	1.096	0.000
Cl4	-0.680	-1.122	1.468
Cl5	-0.680	-1.122	-1.468

	C1	H2	Br3	Cl4	Cl5
C1		1.0831	1.9291	1.7795	1.7795
H2	1.0831		2.4812	2.3546	2.3546
Br3	1.9291	2.4812		3.0538	3.0538
Cl4	1.7795	2.3546	3.0538		2.9351
Cl5	1.7795	2.3546	3.0538	2.9351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.575	H2	C1	Cl4	108.206
H2	C1	Cl5	108.206	Br3	C1	Cl4	110.797
Br3	C1	Cl5	110.797	Cl4	C1	Cl5	111.121

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

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	-0.532
2	H	0.343
3	Br	0.055
4	Cl	0.067
5	Cl	0.067

	x	y	z	Total
	-0.739	1.025	0.000	1.264
CHELPG
AIM
ESP

	x	y	z
x	5.381	1.702	0.000
y	1.702	6.668	0.000
z	0.000	0.000	7.163

<r²>	233.389
(<r²>)^1/2	15.277

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

using model chemistry: B1B95/3-21G

States and conformations

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