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	hartrees
Energy at 0K	-3073.148925
Energy at 298.15K
HF Energy	-3073.148925
Nuclear repulsion energy	218.314798

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'	3134	3134	3.02	102.80	0.05	0.09
2	A'	1413	1413	0.13	7.70	0.62	0.76
3	A'	1229	1229	46.59	0.92	0.08	0.16
4	A'	755	755	102.30	4.24	0.33	0.50
5	A'	623	623	31.62	17.76	0.10	0.19
6	A'	229	229	0.20	4.13	0.35	0.52
7	A"	3228	3228	1.25	48.40	0.75	0.86
8	A"	1140	1140	0.01	1.43	0.75	0.86
9	A"	849	849	2.35	0.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.024	0.000
Br2	0.841	-0.720	0.000
Cl3	-1.768	0.941	0.000
H4	0.322	1.541	0.906
H5	0.322	1.541	-0.906

	C1	Br2	Cl3	H4	H5
C1		1.9360	1.7703	1.0917	1.0917
Br2	1.9360		3.0927	2.4903	2.4903
Cl3	1.7703	3.0927		2.3562	2.3562
H4	1.0917	2.4903	2.3562		1.8119
H5	1.0917	2.4903	2.3562	1.8119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.038	Br2	C1	H4	107.364
Br2	C1	H5	107.364	Cl3	C1	H4	108.488
Cl3	C1	H5	108.488	H4	C1	H5	112.163

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

using model chemistry: HSEh1PBE/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	-0.427
2	Br	0.325
3	Cl	0.239
4	H	-0.069
5	H	-0.069

	x	y	z	Total
	0.818	1.367	0.000	1.593
CHELPG
AIM
ESP

	x	y	z
x	8.760	-1.417	0.000
y	-1.417	7.777	0.000
z	0.000	0.000	6.146

<r²>	147.296
(<r²>)^1/2	12.137

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

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

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