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	hartrees
Energy at 0K	-1376.133525
Energy at 298.15K
HF Energy	-1376.133525
Nuclear repulsion energy	318.314827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3206	3206	2.23	62.01	0.19	0.32
2	A'	1208	1208	35.87	4.14	0.58	0.74
3	A'	752	752	122.24	5.34	0.74	0.85
4	A'	619	619	14.79	12.16	0.04	0.08
5	A'	334	334	0.14	7.15	0.21	0.34
6	A'	224	224	0.04	4.28	0.56	0.72
7	A"	1245	1245	18.43	3.19	0.75	0.86
8	A"	785	785	134.82	3.32	0.75	0.86
9	A"	216	216	0.02	3.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.674	-0.132	0.000
H2	-1.574	0.465	0.000
Br3	0.815	1.104	0.000
Cl4	-0.674	-1.127	1.454
Cl5	-0.674	-1.127	-1.454

	C1	H2	Br3	Cl4	Cl5
C1		1.0800	1.9348	1.7619	1.7619
H2	1.0800		2.4735	2.3362	2.3362
Br3	1.9348	2.4735		3.0511	3.0511
Cl4	1.7619	2.3362	3.0511		2.9071
Cl5	1.7619	2.3362	3.0511	2.9071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.801	H2	C1	Cl4	108.176
H2	C1	Cl5	108.176	Br3	C1	Cl4	111.162
Br3	C1	Cl5	111.162	Cl4	C1	Cl5	111.172

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

using model chemistry: M06-2X/cc-pVTZ-PP

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	-0.136
2	H	0.207
3	Br	-0.002
4	Cl	-0.035
5	Cl	-0.035

	x	y	z	Total
	-0.820	0.670	0.000	1.059
CHELPG
AIM
ESP

	x	y	z
x	6.947	1.802	0.000
y	1.802	8.334	0.000
z	0.000	0.000	8.619

<r²>	213.566
(<r²>)^1/2	14.614

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

using model chemistry: M06-2X/cc-pVTZ-PP

States and conformations

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