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	hartrees
Energy at 0K	-3533.297927
Energy at 298.15K
HF Energy	-3533.297927
Nuclear repulsion energy	393.125602

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'	3179	3078	1.12	62.66	0.21	0.34
2	A'	1183	1146	35.19	3.86	0.56	0.72
3	A'	701	679	135.17	4.11	0.61	0.76
4	A'	595	576	30.89	11.17	0.05	0.10
5	A'	323	313	0.19	8.23	0.20	0.33
6	A'	214	207	0.02	5.03	0.55	0.71
7	A"	1225	1186	18.50	3.12	0.75	0.86
8	A"	733	710	162.37	2.41	0.75	0.86
9	A"	207	200	0.01	3.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.675	-0.139	0.000
H2	-1.577	0.457	0.000
Br3	0.816	1.116	0.000
Cl4	-0.675	-1.138	1.464
Cl5	-0.675	-1.138	-1.464

	C1	H2	Br3	Cl4	Cl5
C1		1.0810	1.9486	1.7724	1.7724
H2	1.0810		2.4821	2.3452	2.3452
Br3	1.9486	2.4821		3.0734	3.0734
Cl4	1.7724	2.3452	3.0734		2.9284
Cl5	1.7724	2.3452	3.0734	2.9284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.481	H2	C1	Cl4	108.089
H2	C1	Cl5	108.089	Br3	C1	Cl4	111.279
Br3	C1	Cl5	111.279	Cl4	C1	Cl5	111.395

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.011
2	H	0.155
3	Br	-0.022
4	Cl	-0.061
5	Cl	-0.061

	x	y	z	Total
	-0.899	0.577	0.000	1.068
CHELPG
AIM
ESP

	x	y	z
x	6.979	1.965	0.000
y	1.965	8.460	0.000
z	0.000	0.000	8.711

<r²>	235.296
(<r²>)^1/2	15.339

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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