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	hartrees
Energy at 0K	-3532.542016
Energy at 298.15K
HF Energy	-3532.542016
Nuclear repulsion energy	391.547708

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'	3103	3082	0.96	63.73	0.21	0.35
2	A'	1140	1132	30.08	3.83	0.56	0.71
3	A'	681	676	130.92	3.09	0.49	0.65
4	A'	580	576	39.40	10.23	0.05	0.10
5	A'	319	317	0.15	8.75	0.20	0.33
6	A'	210	209	0.13	5.40	0.54	0.70
7	A"	1182	1174	15.54	3.38	0.75	0.86
8	A"	712	707	165.31	1.54	0.75	0.86
9	A"	204	203	0.00	4.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.676	-0.145	0.000
H2	-1.585	0.455	0.000
Br3	0.818	1.123	0.000
Cl4	-0.676	-1.144	1.469
Cl5	-0.676	-1.144	-1.469

	C1	H2	Br3	Cl4	Cl5
C1		1.0894	1.9592	1.7764	1.7764
H2	1.0894		2.4936	2.3542	2.3542
Br3	1.9592	2.4936		3.0866	3.0866
Cl4	1.7764	2.3542	3.0866		2.9379
Cl5	1.7764	2.3542	3.0866	2.9379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.228	H2	C1	Cl4	108.053
H2	C1	Cl5	108.053	Br3	C1	Cl4	111.342
Br3	C1	Cl5	111.342	Cl4	C1	Cl5	111.566

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

using model chemistry: PBEPBEultrafine/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	-0.066
2	H	0.157
3	Br	-0.009
4	Cl	-0.041
5	Cl	-0.041

	x	y	z	Total
	-0.872	0.520	0.000	1.015
CHELPG
AIM
ESP

	x	y	z
x	7.133	2.044	0.000
y	2.044	8.693	0.000
z	0.000	0.000	8.938

<r²>	237.055
(<r²>)^1/2	15.397

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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