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	hartrees
Energy at 0K	-3533.149730
Energy at 298.15K	-3533.154088
HF Energy	-3533.149730
Nuclear repulsion energy	392.740751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3072	0.58
2	A'	1175	1134	35.16
3	A'	717	692	139.60
4	A'	600	579	30.49
5	A'	331	319	0.22
6	A'	221	213	0.04
7	A"	1214	1171	19.22
8	A"	761	735	167.19
9	A"	215	208	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.672	-0.143	0.000
H2	-1.586	0.457	0.000
Br3	0.813	1.119	0.000
Cl4	-0.672	-1.140	1.466
Cl5	-0.672	-1.140	-1.466

	C1	H2	Br3	Cl4	Cl5
C1		1.0938	1.9495	1.7731	1.7731
H2	1.0938		2.4892	2.3532	2.3532
Br3	1.9495	2.4892		3.0761	3.0761
Cl4	1.7731	2.3532	3.0761		2.9325
Cl5	1.7731	2.3532	3.0761	2.9325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.329	H2	C1	Cl4	107.980
H2	C1	Cl5	107.980	Br3	C1	Cl4	111.361
Br3	C1	Cl5	111.361	Cl4	C1	Cl5	111.571

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

using model chemistry: B3PW91/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	-0.215
2	H	0.174
3	Br	0.029
4	Cl	0.006
5	Cl	0.006

	x	y	z	Total
	-0.876	0.644	0.000	1.087
CHELPG
AIM
ESP

	x	y	z
x	5.598	1.911	0.000
y	1.911	7.058	0.000
z	0.000	0.000	7.355

<r²>	235.501
(<r²>)^1/2	15.346

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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