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	hartrees
Energy at 0K	-3532.658613
Energy at 298.15K
HF Energy	-3532.404034
Nuclear repulsion energy	393.789304

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'	3200	3070	1.07	61.03	0.20	0.34
2	A'	1204	1155	34.93	4.14	0.57	0.72
3	A'	724	695	123.59	4.64	0.68	0.81
4	A'	608	583	20.19	10.80	0.05	0.09
5	A'	330	317	0.16	7.59	0.20	0.33
6	A'	221	212	0.00	4.65	0.56	0.72
7	A"	1243	1193	18.65	3.18	0.75	0.86
8	A"	761	730	140.88	2.88	0.75	0.86
9	A"	214	206	0.01	3.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.673	-0.138	0.000
H2	-1.575	0.454	0.000
Br3	0.814	1.114	0.000
Cl4	-0.673	-1.136	1.462
Cl5	-0.673	-1.136	-1.462

	C1	H2	Br3	Cl4	Cl5
C1		1.0788	1.9434	1.7707	1.7707
H2	1.0788		2.4778	2.3413	2.3413
Br3	1.9434	2.4778		3.0681	3.0681
Cl4	1.7707	2.3413	3.0681		2.9246
Cl5	1.7707	2.3413	3.0681	2.9246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.613	H2	C1	Cl4	108.022
H2	C1	Cl5	108.022	Br3	C1	Cl4	111.308
Br3	C1	Cl5	111.308	Cl4	C1	Cl5	111.341

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

using model chemistry: B2PLYP/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	-0.050
2	H	0.178
3	Br	-0.016
4	Cl	-0.056
5	Cl	-0.056

	x	y	z	Total
	-0.861	0.599	0.000	1.049
CHELPG
AIM
ESP

	x	y	z
x	6.854	1.880	0.000
y	1.880	8.272	0.000
z	0.000	0.000	8.516

<r²>	234.858
(<r²>)^1/2	15.325

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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