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	hartrees
Energy at 0K	-80.719168
Energy at 298.15K
HF Energy	-80.719168
Nuclear repulsion energy	68.361639

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'	3468	3121	0.66	101.97	0.19	0.32
2	A'	1333	1200	58.93	6.69	0.73	0.85
3	A'	747	672	143.68	22.82	0.64	0.78
4	A'	609	548	16.06	23.95	0.05	0.09
5	A'	335	301	0.71	16.51	0.28	0.43
6	A'	231	208	0.76	9.92	0.61	0.76
7	A"	1364	1227	35.17	8.15	0.75	0.86
8	A"	775	697	152.56	21.38	0.75	0.86
9	A"	226	203	0.15	9.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.680	-0.135	0.000
H2	-1.589	0.424	0.000
Br3	0.823	1.149	0.000
Cl4	-0.680	-1.171	1.499
Cl5	-0.680	-1.171	-1.499

	C1	H2	Br3	Cl4	Cl5
C1		1.0663	1.9762	1.8221	1.8221
H2	1.0663		2.5179	2.3695	2.3695
Br3	1.9762	2.5179		3.1442	3.1442
Cl4	1.8221	2.3695	3.1442		2.9973
Cl5	1.8221	2.3695	3.1442	2.9973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.925	H2	C1	Cl4	107.328
H2	C1	Cl5	107.328	Br3	C1	Cl4	111.679
Br3	C1	Cl5	111.679	Cl4	C1	Cl5	110.667

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

using model chemistry: HF/LANL2DZ

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	-0.473
2	H	0.351
3	Br	0.110
4	Cl	0.006
5	Cl	0.006

	x	y	z	Total
	-1.074	1.394	0.000	1.760
CHELPG
AIM
ESP

	x	y	z
x	4.114	2.436	0.000
y	2.436	5.812	0.000
z	0.000	0.000	5.878

<r²>	105.675
(<r²>)^1/2	10.280

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

using model chemistry: HF/LANL2DZ

States and conformations

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