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	hartrees
Energy at 0K	-5647.401689
Energy at 298.15K	-5647.408706
HF Energy	-5647.401689
Nuclear repulsion energy	571.129883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3084	4.68
2	A'	1210	1171	21.57
3	A'	716	693	125.37
4	A'	559	541	8.54
5	A'	275	266	0.05
6	A'	163	158	0.01
7	A"	1165	1127	38.35
8	A"	633	613	124.62
9	A"	196	190	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.229	0.596	0.000
H2	-1.160	1.142	0.000
Cl3	1.092	1.776	0.000
Br4	-0.229	-0.499	1.622
Br5	-0.229	-0.499	-1.622

	C1	H2	Cl3	Br4	Br5
C1		1.0791	1.7713	1.9568	1.9568
H2	1.0791		2.3399	2.4877	2.4877
Cl3	1.7713	2.3399		3.0903	3.0903
Br4	1.9568	2.4877	3.0903		3.2434
Br5	1.9568	2.4877	3.0903	3.2434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.868	H2	C1	Br4	106.440
H2	C1	Br5	106.440	Cl3	C1	Br4	111.881
Cl3	C1	Br5	111.881	Br4	C1	Br5	111.940

All results from a given calculation for CHClBr₂ (Methane, dibromochloro-)

using model chemistry: B3LYPultrafine/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	-0.273
2	H	0.230
3	Cl	-0.128
4	Br	0.086
5	Br	0.086

	x	y	z	Total
	-0.820	0.456	0.000	0.939
CHELPG
AIM
ESP

	x	y	z
x	9.126	1.422	0.000
y	1.422	10.800	0.000
z	0.000	0.000	12.799

<r²>	316.552
(<r²>)^1/2	17.792

All results from a given calculation for CHClBr2 (Methane, dibromochloro-)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CHClBr₂ (Methane, dibromochloro-)