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	hartrees
Energy at 0K	-3533.794263
Energy at 298.15K	-3533.798649
HF Energy	-3533.794263
Nuclear repulsion energy	396.587366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3066	1.18
2	A'	1197	1145	31.97
3	A'	737	705	125.82
4	A'	612	586	23.71
5	A'	332	318	0.21
6	A'	220	211	0.00
7	A"	1237	1184	17.26
8	A"	780	747	146.47
9	A"	213	204	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.669	-0.137	0.000
H2	-1.569	0.458	0.000
Br3	0.809	1.106	0.000
Cl4	-0.669	-1.127	1.452
Cl5	-0.669	-1.127	-1.452

	C1	H2	Br3	Cl4	Cl5
C1		1.0788	1.9312	1.7570	1.7570
H2	1.0788		2.4646	2.3299	2.3299
Br3	1.9312	2.4646		3.0459	3.0459
Cl4	1.7570	2.3299	3.0459		2.9032
Cl5	1.7570	2.3299	3.0459	2.9032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.464	H2	C1	Cl4	108.104
H2	C1	Cl5	108.104	Br3	C1	Cl4	111.261
Br3	C1	Cl5	111.261	Cl4	C1	Cl5	111.417

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

using model chemistry: B1B95/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	-0.079
2	H	0.184
3	Br	-0.013
4	Cl	-0.046
5	Cl	-0.046

	x	y	z	Total
	-0.867	0.588	0.000	1.047
CHELPG
AIM
ESP

	x	y	z
x	6.872	1.869	0.000
y	1.869	8.271	0.000
z	0.000	0.000	8.501

<r²>	231.602
(<r²>)^1/2	15.218

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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