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	hartrees
Energy at 0K	-3533.347466
Energy at 298.15K
HF Energy	-3533.347466
Nuclear repulsion energy	392.325217

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'	3181	3181	1.31	63.21	0.21	0.35
2	A'	1190	1190	33.11	3.52	0.52	0.69
3	A'	699	699	122.19	5.03	0.68	0.81
4	A'	591	591	31.37	12.02	0.08	0.14
5	A'	327	327	0.14	7.43	0.19	0.32
6	A'	217	217	0.07	5.07	0.53	0.69
7	A"	1235	1235	18.07	2.35	0.75	0.86
8	A"	735	735	149.15	2.89	0.75	0.86
9	A"	211	211	0.00	3.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.675	-0.147	0.000
H2	-1.576	0.448	0.000
Br3	0.816	1.122	0.000
Cl4	-0.675	-1.143	1.465
Cl5	-0.675	-1.143	-1.465

	C1	H2	Br3	Cl4	Cl5
C1		1.0800	1.9580	1.7710	1.7710
H2	1.0800		2.4850	2.3426	2.3426
Br3	1.9580	2.4850		3.0818	3.0818
Cl4	1.7710	2.3426	3.0818		2.9295
Cl5	1.7710	2.3426	3.0818	2.9295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.130	H2	C1	Cl4	108.045
H2	C1	Cl5	108.045	Br3	C1	Cl4	111.376
Br3	C1	Cl5	111.376	Cl4	C1	Cl5	111.601

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-0.027
2	H	0.188
3	Br	-0.046
4	Cl	-0.057
5	Cl	-0.057

	x	y	z	Total
	-0.894	0.504	0.000	1.027
CHELPG
AIM
ESP

	x	y	z
x	7.348	1.888	0.000
y	1.888	8.797	0.000
z	0.000	0.000	8.957

<r²>	236.387
(<r²>)^1/2	15.375

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

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

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