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	hartrees
Energy at 0K	-3533.408019
Energy at 298.15K
HF Energy	-3533.408019
Nuclear repulsion energy	391.789165

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'	3183	3183	2.88	59.56	0.18	0.30
2	A'	1189	1189	33.26	3.67	0.47	0.64
3	A'	695	695	121.17	5.55	0.61	0.76
4	A'	592	592	28.24	15.25	0.06	0.12
5	A'	325	325	0.11	8.05	0.11	0.21
6	A'	216	216	0.06	4.02	0.45	0.62
7	A"	1231	1231	18.33	2.23	0.75	0.86
8	A"	727	727	146.66	3.11	0.75	0.86
9	A"	210	210	0.00	2.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.674	-0.144	0.000
H2	-1.577	0.447	0.000
Br3	0.815	1.124	0.000
Cl4	-0.674	-1.145	1.468
Cl5	-0.674	-1.145	-1.468

	C1	H2	Br3	Cl4	Cl5
C1		1.0792	1.9560	1.7769	1.7769
H2	1.0792		2.4864	2.3461	2.3461
Br3	1.9560	2.4864		3.0855	3.0855
Cl4	1.7769	2.3461	3.0855		2.9370
Cl5	1.7769	2.3461	3.0855	2.9370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.391	H2	C1	Cl4	107.956
H2	C1	Cl5	107.956	Br3	C1	Cl4	111.407
Br3	C1	Cl5	111.407	Cl4	C1	Cl5	111.469

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

using model chemistry: B3LYPultrafine/daug-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	0.395
2	H	0.557
3	Br	-0.142
4	Cl	-0.405
5	Cl	-0.405

	x	y	z	Total
	-0.833	0.576	0.000	1.013
CHELPG
AIM
ESP

	x	y	z
x	8.810	1.787	0.000
y	1.787	10.241	0.000
z	0.000	0.000	10.404

<r²>	237.165
(<r²>)^1/2	15.400

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

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