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	hartrees
Energy at 0K	-3533.796332
Energy at 298.15K	-3533.800715
HF Energy	-3533.796332
Nuclear repulsion energy	396.636775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3070	2.72
2	A'	1195	1145	30.71
3	A'	735	705	119.36
4	A'	612	587	22.30
5	A'	332	318	0.17
6	A'	220	211	0.00
7	A"	1235	1183	17.55
8	A"	778	746	139.94
9	A"	212	203	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.669	-0.137	0.000
H2	-1.569	0.458	0.000
Br3	0.809	1.105	0.000
Cl4	-0.669	-1.127	1.452
Cl5	-0.669	-1.127	-1.452

	C1	H2	Br3	Cl4	Cl5
C1		1.0788	1.9306	1.7572	1.7572
H2	1.0788		2.4648	2.3301	2.3301
Br3	1.9306	2.4648		3.0453	3.0453
Cl4	1.7572	2.3301	3.0453		2.9031
Cl5	1.7572	2.3301	3.0453	2.9031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.515	H2	C1	Cl4	108.105
H2	C1	Cl5	108.105	Br3	C1	Cl4	111.248
Br3	C1	Cl5	111.248	Cl4	C1	Cl5	111.395

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

using model chemistry: B1B95/aug-cc-pVTZ

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	-0.123
2	H	0.294
3	Br	0.089
4	Cl	-0.130
5	Cl	-0.130

	x	y	z	Total
	-0.825	0.579	0.000	1.007
CHELPG
AIM
ESP

	x	y	z
x	8.515	1.699	0.000
y	1.699	9.845	0.000
z	0.000	0.000	10.019

<r²>	231.668
(<r²>)^1/2	15.221

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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