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	hartrees
Energy at 0K	-3533.405320
Energy at 298.15K
HF Energy	-3533.405320
Nuclear repulsion energy	391.758828

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'	3184	3078	1.19	60.66	0.21	0.34
2	A'	1191	1151	34.72	4.18	0.55	0.71
3	A'	697	674	127.59	4.43	0.63	0.77
4	A'	592	573	30.15	11.36	0.06	0.12
5	A'	325	314	0.15	8.28	0.20	0.33
6	A'	217	209	0.05	5.17	0.54	0.70
7	A"	1233	1192	18.18	3.17	0.75	0.86
8	A"	730	706	152.84	2.58	0.75	0.86
9	A"	210	203	0.00	3.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.674	-0.145	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	1.9568	1.7765	1.7765
H2	1.0792		2.4863	2.3460	2.3460
Br3	1.9568	2.4863		3.0859	3.0859
Cl4	1.7765	2.3460	3.0859		2.9369
Cl5	1.7765	2.3460	3.0859	2.9369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.333	H2	C1	Cl4	107.969
H2	C1	Cl5	107.969	Br3	C1	Cl4	111.407
Br3	C1	Cl5	111.407	Cl4	C1	Cl5	111.498

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

using model chemistry: B3LYPultrafine/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	-0.049
2	H	0.171
3	Br	-0.013
4	Cl	-0.054
5	Cl	-0.054

	x	y	z	Total
	-0.883	0.580	0.000	1.056
CHELPG
AIM
ESP

	x	y	z
x	6.967	1.969	0.000
y	1.969	8.478	0.000
z	0.000	0.000	8.698

<r²>	237.037
(<r²>)^1/2	15.396

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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