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	hartrees
Energy at 0K	-81.725676
Energy at 298.15K
HF Energy	-81.725676
Nuclear repulsion energy	68.105111

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'	3276	3276	0.59	93.59	0.17	0.29
2	A'	1239	1239	37.30	4.94	0.75	0.85
3	A'	698	698	150.25	9.44	0.46	0.63
4	A'	585	585	22.25	13.04	0.06	0.12
5	A'	322	322	0.42	13.89	0.31	0.47
6	A'	221	221	0.17	9.21	0.64	0.78
7	A"	1263	1263	19.95	7.91	0.75	0.86
8	A"	731	731	155.81	7.34	0.75	0.86
9	A"	217	217	0.04	8.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.684	-0.131	0.000
H2	-1.604	0.440	0.000
Br3	0.827	1.147	0.000
Cl4	-0.684	-1.171	1.505
Cl5	-0.684	-1.171	-1.505

	C1	H2	Br3	Cl4	Cl5
C1		1.0826	1.9790	1.8294	1.8294
H2	1.0826		2.5320	2.3886	2.3886
Br3	1.9790	2.5320		3.1499	3.1499
Cl4	1.8294	2.3886	3.1499		3.0097
Cl5	1.8294	2.3886	3.1499	3.0097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.976	H2	C1	Cl4	107.437
H2	C1	Cl5	107.437	Br3	C1	Cl4	111.541
Br3	C1	Cl5	111.541	Cl4	C1	Cl5	110.693

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

using model chemistry: wB97X-D/LANL2DZ

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	-0.588
2	H	0.379
3	Br	0.115
4	Cl	0.047
5	Cl	0.047

	x	y	z	Total
	-1.003	1.202	0.000	1.565
CHELPG
AIM
ESP

	x	y	z
x	4.196	2.385	0.000
y	2.385	5.825	0.000
z	0.000	0.000	5.960

<r²>	105.524
(<r²>)^1/2	10.272

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

using model chemistry: wB97X-D/LANL2DZ

States and conformations

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