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	hartrees
Energy at 0K	-3530.594523
Energy at 298.15K
HF Energy	-3530.594523
Nuclear repulsion energy	386.826317

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'	3274	3274	1.56	83.53	0.26	0.41
2	A'	1227	1227	33.45	10.52	0.75	0.86
3	A'	713	713	137.31	8.23	0.46	0.63
4	A'	593	593	14.66	11.78	0.03	0.05
5	A'	322	322	0.72	11.74	0.30	0.46
6	A'	219	219	0.26	7.31	0.66	0.80
7	A"	1260	1260	19.56	10.92	0.75	0.86
8	A"	746	746	145.59	7.28	0.75	0.86
9	A"	215	215	0.31	7.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.687	-0.113	0.000
H2	-1.595	0.475	0.000
Br3	0.831	1.119	0.000
Cl4	-0.687	-1.146	1.504
Cl5	-0.687	-1.146	-1.504

	C1	H2	Br3	Cl4	Cl5
C1		1.0812	1.9554	1.8252	1.8252
H2	1.0812		2.5106	2.3904	2.3904
Br3	1.9554	2.5106		3.1147	3.1147
Cl4	1.8252	2.3904	3.1147		3.0085
Cl5	1.8252	2.3904	3.1147	3.0085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.054	H2	C1	Cl4	107.912
H2	C1	Cl5	107.912	Br3	C1	Cl4	110.904
Br3	C1	Cl5	110.904	Cl4	C1	Cl5	111.011

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

using model chemistry: M06-2X/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	-0.732
2	H	0.318
3	Br	0.168
4	Cl	0.123
5	Cl	0.123

	x	y	z	Total
	-1.055	1.141	0.000	1.554
CHELPG
AIM
ESP

	x	y	z
x	4.737	2.133	0.000
y	2.133	6.197	0.000
z	0.000	0.000	6.756

<r²>	242.763
(<r²>)^1/2	15.581

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

using model chemistry: M06-2X/6-31G

States and conformations

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