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	hartrees
Energy at 0K	-3533.405581
Energy at 298.15K
HF Energy	-3533.405581
Nuclear repulsion energy	395.600285

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'	3195	3195	2.31	55.78	0.19	0.31
2	A'	1212	1212	31.96	3.80	0.52	0.68
3	A'	750	750	118.46	5.26	0.74	0.85
4	A'	621	621	13.41	12.02	0.04	0.08
5	A'	336	336	0.15	6.62	0.16	0.27
6	A'	225	225	0.02	3.72	0.53	0.69
7	A"	1248	1248	17.45	2.48	0.75	0.86
8	A"	786	786	132.53	3.09	0.75	0.86
9	A"	217	217	0.01	2.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.668	-0.136	0.000
H2	-1.574	0.453	0.000
Br3	0.809	1.110	0.000
Cl4	-0.668	-1.132	1.456
Cl5	-0.668	-1.132	-1.456

	C1	H2	Br3	Cl4	Cl5
C1		1.0805	1.9318	1.7641	1.7641
H2	1.0805		2.4714	2.3350	2.3350
Br3	1.9318	2.4714		3.0535	3.0535
Cl4	1.7641	2.3350	3.0535		2.9123
Cl5	1.7641	2.3350	3.0535	2.9123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.832	H2	C1	Cl4	107.919
H2	C1	Cl5	107.919	Br3	C1	Cl4	111.340
Br3	C1	Cl5	111.340	Cl4	C1	Cl5	111.267

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

using model chemistry: wB97X-D/cc-pVQZ

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	-0.147
2	H	0.138
3	Br	0.012
4	Cl	-0.001
5	Cl	-0.001

	x	y	z	Total
	-0.827	0.639	0.000	1.045
CHELPG
AIM
ESP

	x	y	z
x	7.732	1.761	0.000
y	1.761	9.100	0.000
z	0.000	0.000	9.334

<r²>	232.763
(<r²>)^1/2	15.257

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

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

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