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	hartrees
Energy at 0K	-3073.246267
Energy at 298.15K
HF Energy	-3073.246267
Nuclear repulsion energy	218.882348

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'	3138	3138	2.67	100.34	0.04	0.09
2	A'	1447	1447	0.19	7.80	0.61	0.76
3	A'	1250	1250	46.26	1.15	0.12	0.21
4	A'	753	753	99.51	3.76	0.36	0.53
5	A'	625	625	28.95	17.47	0.10	0.19
6	A'	228	228	0.20	4.02	0.35	0.52
7	A"	3219	3219	1.52	46.53	0.75	0.86
8	A"	1152	1152	0.00	1.27	0.75	0.86
9	A"	859	859	2.51	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.019	0.000
Br2	0.837	-0.721	0.000
Cl3	-1.762	0.945	0.000
H4	0.324	1.532	0.898
H5	0.324	1.532	-0.898

	C1	Br2	Cl3	H4	H5
C1		1.9316	1.7634	1.0832	1.0832
Br2	1.9316		3.0877	2.4791	2.4791
Cl3	1.7634	3.0877		2.3453	2.3453
H4	1.0832	2.4791	2.3453		1.7951
H5	1.0832	2.4791	2.3453	1.7951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.288	Br2	C1	H4	107.263
Br2	C1	H5	107.263	Cl3	C1	H4	108.584
Cl3	C1	H5	108.584	H4	C1	H5	111.915

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

using model chemistry: HSEh1PBE/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	0.053
2	Br	-0.283
3	Cl	-0.496
4	H	0.363
5	H	0.363

	x	y	z	Total
	0.805	1.350	0.000	1.572
CHELPG
AIM
ESP

	x	y	z
x	8.746	-1.428	0.000
y	-1.428	7.774	0.000
z	0.000	0.000	6.127

<r²>	146.741
(<r²>)^1/2	12.114

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

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

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