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	hartrees
Energy at 0K	-3073.687862
Energy at 298.15K
HF Energy	-3073.687862
Nuclear repulsion energy	218.046668

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'	3136	3136	2.99	95.44	0.05	0.09
2	A'	1425	1425	0.13	7.62	0.58	0.74
3	A'	1243	1243	50.16	0.92	0.10	0.18
4	A'	756	756	101.90	4.64	0.40	0.57
5	A'	633	633	25.16	18.73	0.10	0.18
6	A'	231	231	0.25	4.04	0.35	0.51
7	A"	3230	3230	1.35	44.08	0.75	0.86
8	A"	1148	1148	0.01	1.46	0.75	0.86
9	A"	854	854	2.23	0.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.025	0.000
Br2	0.845	-0.716	0.000
Cl3	-1.776	0.932	0.000
H4	0.316	1.545	0.905
H5	0.316	1.545	-0.905

	C1	Br2	Cl3	H4	H5
C1		1.9352	1.7789	1.0911	1.0911
Br2	1.9352		3.0963	2.4929	2.4929
Cl3	1.7789	3.0963		2.3609	2.3609
H4	1.0911	2.4929	2.3609		1.8108
H5	1.0911	2.4929	2.3609	1.8108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	112.888	Br2	C1	H4	107.629
Br2	C1	H5	107.629	Cl3	C1	H4	108.304
Cl3	C1	H5	108.304	H4	C1	H5	112.155

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

using model chemistry: wB97X-D/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	-0.314
2	Br	0.291
3	Cl	0.210
4	H	-0.094
5	H	-0.094

	x	y	z	Total
	0.883	1.379	0.000	1.637
CHELPG
AIM
ESP

	x	y	z
x	8.712	-1.379	0.000
y	-1.379	7.733	0.000
z	0.000	0.000	6.147

<r²>	147.566
(<r²>)^1/2	12.148

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

using model chemistry: wB97X-D/daug-cc-pVDZ

States and conformations

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