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	hartrees
Energy at 0K	-3531.175597
Energy at 298.15K	-3531.179996
HF Energy	-3531.175597
Nuclear repulsion energy	395.609466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3087	0.42
2	A'	1216	1161	37.87
3	A'	735	702	131.00
4	A'	611	584	29.96
5	A'	338	322	0.34
6	A'	226	215	0.01
7	A"	1275	1217	24.71
8	A"	786	750	162.42
9	A"	221	211	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.672	-0.138	0.000
H2	-1.571	0.466	0.000
Br3	0.813	1.104	0.000
Cl4	-0.672	-1.126	1.460
Cl5	-0.672	-1.126	-1.460

	C1	H2	Br3	Cl4	Cl5
C1		1.0834	1.9358	1.7622	1.7622
H2	1.0834		2.4674	2.3394	2.3394
Br3	1.9358	2.4674		3.0506	3.0506
Cl4	1.7622	2.3394	3.0506		2.9192
Cl5	1.7622	2.3394	3.0506	2.9192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.155	H2	C1	Cl4	108.215
H2	C1	Cl5	108.215	Br3	C1	Cl4	111.080
Br3	C1	Cl5	111.080	Cl4	C1	Cl5	111.846

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

using model chemistry: B1B95/6-31G**

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	-0.400
2	H	0.294
3	Br	-0.015
4	Cl	0.061
5	Cl	0.061

	x	y	z	Total
	-0.899	0.735	0.000	1.162
CHELPG
AIM
ESP

	x	y	z
x	5.776	1.704	0.000
y	1.704	7.146	0.000
z	0.000	0.000	7.501

<r²>	232.469
(<r²>)^1/2	15.247

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

using model chemistry: B1B95/6-31G**

States and conformations

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