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	hartrees
Energy at 0K	-3532.434928
Energy at 298.15K
HF Energy	-3532.434928
Nuclear repulsion energy	390.444255

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'	3104	3085	2.47	66.97	0.19	0.32
2	A'	1121	1114	28.48	2.94	0.52	0.68
3	A'	681	677	128.80	4.81	0.44	0.61
4	A'	579	575	38.01	13.88	0.06	0.11
5	A'	320	318	0.11	8.14	0.13	0.24
6	A'	212	211	0.16	4.38	0.48	0.65
7	A"	1156	1149	15.43	2.24	0.75	0.86
8	A"	715	711	163.59	2.36	0.75	0.86
9	A"	206	205	0.01	2.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.681	-0.139	0.000
H2	-1.598	0.466	0.000
Br3	0.824	1.122	0.000
Cl4	-0.681	-1.144	1.474
Cl5	-0.681	-1.144	-1.474

	C1	H2	Br3	Cl4	Cl5
C1		1.0991	1.9624	1.7843	1.7843
H2	1.0991		2.5088	2.3681	2.3681
Br3	1.9624	2.5088		3.0933	3.0933
Cl4	1.7843	2.3681	3.0933		2.9483
Cl5	1.7843	2.3681	3.0933	2.9483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.635	H2	C1	Cl4	108.068
H2	C1	Cl5	108.068	Br3	C1	Cl4	111.213
Br3	C1	Cl5	111.213	Cl4	C1	Cl5	111.422

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	-0.695
2	H	0.107
3	Br	0.362
4	Cl	0.113
5	Cl	0.113

	x	y	z	Total
	-0.837	0.545	0.000	0.999
CHELPG
AIM
ESP

	x	y	z
x	8.729	1.911	0.000
y	1.911	10.182	0.000
z	0.000	0.000	10.388

<r²>	238.372
(<r²>)^1/2	15.439

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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