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	hartrees
Energy at 0K	-3532.435773
Energy at 298.15K	-3532.440043
HF Energy	-3532.435773
Nuclear repulsion energy	389.858911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3086	0.20
2	A'	1146	1136	37.21
3	A'	673	667	146.58
4	A'	573	568	48.72
5	A'	324	321	0.07
6	A'	214	212	0.50
7	A"	1202	1191	21.26
8	A"	705	698	204.21
9	A"	209	207	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.671	-0.156	0.000
H2	-1.586	0.439	0.000
Br3	0.812	1.136	0.000
Cl4	-0.671	-1.154	1.476
Cl5	-0.671	-1.154	-1.476

	C1	H2	Br3	Cl4	Cl5
C1		1.0911	1.9665	1.7821	1.7821
H2	1.0911		2.4968	2.3570	2.3570
Br3	1.9665	2.4968		3.1020	3.1020
Cl4	1.7821	2.3570	3.1020		2.9518
Cl5	1.7821	2.3570	3.1020	2.9518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	105.907	H2	C1	Cl4	107.799
H2	C1	Cl5	107.799	Br3	C1	Cl4	111.594
Br3	C1	Cl5	111.594	Cl4	C1	Cl5	111.822

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

using model chemistry: PBEPBE/6-311G**

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	-0.429
2	H	0.274
3	Br	0.067
4	Cl	0.044
5	Cl	0.044

	x	y	z	Total
	-0.880	0.696	0.000	1.122
CHELPG
AIM
ESP

	x	y	z
x	5.842	2.157	0.000
y	2.157	7.687	0.000
z	0.000	0.000	8.108

<r²>	239.486
(<r²>)^1/2	15.475

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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