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	hartrees
Energy at 0K	-3534.703038
Energy at 298.15K
HF Energy	-3534.703038
Nuclear repulsion energy	390.337607

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'	3131	3083	1.41	61.28	0.19	0.31
2	A'	1157	1140	32.60	3.37	0.45	0.62
3	A'	658	647	116.49	4.91	0.38	0.55
4	A'	565	556	55.49	14.48	0.08	0.15
5	A'	318	313	0.11	9.09	0.11	0.21
6	A'	210	207	0.45	4.79	0.42	0.59
7	A"	1203	1184	17.97	2.27	0.75	0.86
8	A"	682	672	168.42	2.27	0.75	0.86
9	A"	206	203	0.03	2.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.678	-0.150	0.000
H2	-1.582	0.449	0.000
Br3	0.820	1.129	0.000
Cl4	-0.678	-1.149	1.472
Cl5	-0.678	-1.149	-1.472

	C1	H2	Br3	Cl4	Cl5
C1		1.0843	1.9692	1.7789	1.7789
H2	1.0843		2.4963	2.3528	2.3528
Br3	1.9692	2.4963		3.0978	3.0978
Cl4	1.7789	2.3528	3.0978		2.9440
Cl5	1.7789	2.3528	3.0978	2.9440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.015	H2	C1	Cl4	108.053
H2	C1	Cl5	108.053	Br3	C1	Cl4	111.383
Br3	C1	Cl5	111.383	Cl4	C1	Cl5	111.676

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

using model chemistry: B97D3/aug-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	0.042
2	H	0.201
3	Br	0.087
4	Cl	-0.165
5	Cl	-0.165

	x	y	z	Total
	-0.866	0.494	0.000	0.997
CHELPG
AIM
ESP

	x	y	z
x	8.934	1.880	0.000
y	1.880	10.445	0.000
z	0.000	0.000	10.604

<r²>	238.430
(<r²>)^1/2	15.441

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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