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	hartrees
Energy at 0K	-3532.696927
Energy at 298.15K
HF Energy	-3532.404062
Nuclear repulsion energy	394.195954

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'	3206	3063	1.11	60.57	0.20	0.34
2	A'	1206	1153	34.57	4.14	0.57	0.72
3	A'	726	694	123.20	4.61	0.69	0.81
4	A'	609	582	19.70	10.75	0.05	0.09
5	A'	331	316	0.16	7.51	0.20	0.34
6	A'	222	212	0.00	4.61	0.56	0.72
7	A"	1245	1190	18.50	3.17	0.75	0.86
8	A"	762	728	140.30	2.86	0.75	0.86
9	A"	215	205	0.01	3.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.673	-0.136	0.000
H2	-1.573	0.455	0.000
Br3	0.814	1.112	0.000
Cl4	-0.673	-1.134	1.461
Cl5	-0.673	-1.134	-1.461

	C1	H2	Br3	Cl4	Cl5
C1		1.0772	1.9413	1.7693	1.7693
H2	1.0772		2.4751	2.3393	2.3393
Br3	1.9413	2.4751		3.0646	3.0646
Cl4	1.7693	2.3393	3.0646		2.9221
Cl5	1.7693	2.3393	3.0646	2.9221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.630	H2	C1	Cl4	108.054
H2	C1	Cl5	108.054	Br3	C1	Cl4	111.274
Br3	C1	Cl5	111.274	Cl4	C1	Cl5	111.332

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.051
2	H	0.179
3	Br	-0.016
4	Cl	-0.056
5	Cl	-0.056

	x	y	z	Total
	-0.858	0.600	0.000	1.047
CHELPG
AIM
ESP

	x	y	z
x	6.848	1.877	0.000
y	1.877	8.262	0.000
z	0.000	0.000	8.507

<r²>	234.423
(<r²>)^1/2	15.311

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

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