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	hartrees
Energy at 0K	-3518.031526
Energy at 298.15K
HF Energy	-3518.031526
Nuclear repulsion energy	388.595063

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'	3141	3141	0.05	72.32	0.29	0.45
2	A'	1189	1189	28.27	7.13	0.72	0.84
3	A'	635	635	163.73	3.30	0.35	0.52
4	A'	584	584	12.38	9.27	0.01	0.02
5	A'	313	313	0.21	11.63	0.23	0.38
6	A'	214	214	0.00	6.05	0.60	0.75
7	A"	1234	1234	15.72	8.45	0.75	0.86
8	A"	621	621	190.25	2.70	0.75	0.86
9	A"	207	207	0.07	5.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.684	-0.123	0.000
H2	-1.598	0.471	0.000
Br3	0.828	1.119	0.000
Cl4	-0.684	-1.144	1.490
Cl5	-0.684	-1.144	-1.490

	C1	H2	Br3	Cl4	Cl5
C1		1.0894	1.9568	1.8070	1.8070
H2	1.0894		2.5109	2.3802	2.3802
Br3	1.9568	2.5109		3.1035	3.1035
Cl4	1.8070	2.3802	3.1035		2.9809
Cl5	1.8070	2.3802	3.1035	2.9809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.596	H2	C1	Cl4	107.944
H2	C1	Cl5	107.944	Br3	C1	Cl4	111.026
Br3	C1	Cl5	111.026	Cl4	C1	Cl5	111.138

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

using model chemistry: B97D3/3-21G*

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	-0.489
2	H	0.325
3	Br	0.054
4	Cl	0.055
5	Cl	0.055

	x	y	z	Total
	-0.726	1.035	0.000	1.265
CHELPG
AIM
ESP

	x	y	z
x	5.528	1.901	0.000
y	1.901	7.032	0.000
z	0.000	0.000	7.578

<r²>	239.773
(<r²>)^1/2	15.485

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

using model chemistry: B97D3/3-21G*

States and conformations

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