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	hartrees
Energy at 0K	-3533.189579
Energy at 298.15K
HF Energy	-3533.189579
Nuclear repulsion energy	391.991053

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	3075	2.27	64.23	0.19	0.32
2	A'	1164	1126	33.67	3.08	0.52	0.68
3	A'	701	678	130.69	5.67	0.54	0.71
4	A'	593	574	30.42	14.83	0.06	0.11
5	A'	323	313	0.16	7.77	0.13	0.23
6	A'	215	208	0.04	4.13	0.48	0.65
7	A"	1199	1160	18.24	2.17	0.75	0.86
8	A"	735	711	157.81	3.27	0.75	0.86
9	A"	209	202	0.00	2.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.680	-0.133	0.000
H2	-1.590	0.468	0.000
Br3	0.823	1.114	0.000
Cl4	-0.680	-1.137	1.469
Cl5	-0.680	-1.137	-1.469

	C1	H2	Br3	Cl4	Cl5
C1		1.0898	1.9529	1.7800	1.7800
H2	1.0898		2.4974	2.3586	2.3586
Br3	1.9529	2.4974		3.0803	3.0803
Cl4	1.7800	2.3586	3.0803		2.9385
Cl5	1.7800	2.3586	3.0803	2.9385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.872	H2	C1	Cl4	108.128
H2	C1	Cl5	108.128	Br3	C1	Cl4	111.128
Br3	C1	Cl5	111.128	Cl4	C1	Cl5	111.262

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	-0.741
2	H	0.169
3	Br	0.374
4	Cl	0.099
5	Cl	0.099

	x	y	z	Total
	-0.860	0.581	0.000	1.038
CHELPG
AIM
ESP

	x	y	z
x	8.488	1.829	0.000
y	1.829	9.855	0.000
z	0.000	0.000	10.062

<r²>	236.556
(<r²>)^1/2	15.380

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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