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	hartrees
Energy at 0K	-3533.464705
Energy at 298.15K	-3533.469101
HF Energy	-3533.464705
Nuclear repulsion energy	394.591830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3069	2.91
2	A'	1182	1133	30.37
3	A'	733	703	124.10
4	A'	612	586	22.45
5	A'	334	320	0.16
6	A'	224	214	0.01
7	A"	1215	1165	16.91
8	A"	777	745	144.39
9	A"	217	208	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.674	-0.134	0.000
H2	-1.584	0.465	0.000
Br3	0.815	1.108	0.000
Cl4	-0.674	-1.131	1.460
Cl5	-0.674	-1.131	-1.460

	C1	H2	Br3	Cl4	Cl5
C1		1.0899	1.9388	1.7681	1.7681
H2	1.0899		2.4840	2.3470	2.3470
Br3	1.9388	2.4840		3.0598	3.0598
Cl4	1.7681	2.3470	3.0598		2.9198
Cl5	1.7681	2.3470	3.0598	2.9198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.828	H2	C1	Cl4	108.060
H2	C1	Cl5	108.060	Br3	C1	Cl4	111.182
Br3	C1	Cl5	111.182	Cl4	C1	Cl5	111.323

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.853
2	H	0.185
3	Br	0.419
4	Cl	0.125
5	Cl	0.125

	x	y	z	Total
	-0.848	0.588	0.000	1.032
CHELPG
AIM
ESP

	x	y	z
x	8.323	1.739	0.000
y	1.739	9.632	0.000
z	0.000	0.000	9.818

<r²>	233.818
(<r²>)^1/2	15.291

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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