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	hartrees
Energy at 0K	-3073.580102
Energy at 298.15K
HF Energy	-3073.580102
Nuclear repulsion energy	216.847803

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'	3119	3119	3.93	103.50	0.05	0.09
2	A'	1422	1422	0.02	8.04	0.61	0.76
3	A'	1221	1221	53.00	0.85	0.07	0.13
4	A'	719	719	107.27	5.19	0.26	0.41
5	A'	599	599	42.26	18.15	0.11	0.19
6	A'	221	221	0.22	4.70	0.35	0.51
7	A"	3215	3215	0.54	50.10	0.75	0.86
8	A"	1128	1128	0.01	1.46	0.75	0.86
9	A"	842	842	1.93	0.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.033	0.000
Br2	0.847	-0.724	0.000
Cl3	-1.782	0.945	0.000
H4	0.318	1.544	0.909
H5	0.318	1.544	-0.909

	C1	Br2	Cl3	H4	H5
C1		1.9509	1.7839	1.0908	1.0908
Br2	1.9509		3.1145	2.5007	2.5007
Cl3	1.7839	3.1145		2.3654	2.3654
H4	1.0908	2.5007	2.3654		1.8190
H5	1.0908	2.5007	2.3654	1.8190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	112.930	Br2	C1	H4	107.190
Br2	C1	H5	107.190	Cl3	C1	H4	108.320
Cl3	C1	H5	108.320	H4	C1	H5	112.982

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)

using model chemistry: TPSSh/daug-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	-0.390
2	Br	0.275
3	Cl	0.235
4	H	-0.060
5	H	-0.060

	x	y	z	Total
	0.817	1.395	0.000	1.617
CHELPG
AIM
ESP

	x	y	z
x	8.943	-1.489	0.000
y	-1.489	7.893	0.000
z	0.000	0.000	6.209

<r²>	148.986
(<r²>)^1/2	12.206

All results from a given calculation for CH2BrCl (Methane, bromochloro-)

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)