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	hartrees
Energy at 0K	-3533.356793
Energy at 298.15K
HF Energy	-3533.356793
Nuclear repulsion energy	386.743355

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'	3109	3109	2.44	61.59	0.18	0.31
2	A'	1140	1140	32.89	3.37	0.45	0.62
3	A'	640	640	113.43	5.44	0.34	0.51
4	A'	553	553	55.38	14.80	0.08	0.15
5	A'	309	309	0.08	9.80	0.11	0.20
6	A'	204	204	0.42	4.98	0.42	0.60
7	A"	1184	1184	17.87	2.31	0.75	0.86
8	A"	661	661	164.07	2.61	0.75	0.86
9	A"	199	199	0.05	2.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.682	-0.151	0.000
H2	-1.589	0.444	0.000
Br3	0.825	1.141	0.000
Cl4	-0.682	-1.161	1.486
Cl5	-0.682	-1.161	-1.486

	C1	H2	Br3	Cl4	Cl5
C1		1.0850	1.9857	1.7967	1.7967
H2	1.0850		2.5128	2.3682	2.3682
Br3	1.9857	2.5128		3.1275	3.1275
Cl4	1.7967	2.3682	3.1275		2.9723
Cl5	1.7967	2.3682	3.1275	2.9723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.089	H2	C1	Cl4	107.975
H2	C1	Cl5	107.975	Br3	C1	Cl4	111.454
Br3	C1	Cl5	111.454	Cl4	C1	Cl5	111.613

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

using model chemistry: BLYP/daug-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	0.508
2	H	0.539
3	Br	-0.230
4	Cl	-0.409
5	Cl	-0.409

	x	y	z	Total
	-0.832	0.531	0.000	0.987
CHELPG
AIM
ESP

	x	y	z
x	9.256	1.970	0.000
y	1.970	10.853	0.000
z	0.000	0.000	11.022

<r²>	242.830
(<r²>)^1/2	15.583

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

using model chemistry: BLYP/daug-cc-pVTZ

States and conformations

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