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	hartrees
Energy at 0K	-3533.204584
Energy at 298.15K
HF Energy	-3533.204584
Nuclear repulsion energy	393.767027

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'	3172	3172	2.80	59.12	0.19	0.32
2	A'	1182	1182	32.90	3.50	0.45	0.62
3	A'	705	705	122.51	4.90	0.62	0.77
4	A'	594	594	32.41	14.73	0.06	0.12
5	A'	327	327	0.16	7.35	0.13	0.23
6	A'	216	216	0.07	4.12	0.46	0.63
7	A"	1227	1227	18.14	2.03	0.75	0.86
8	A"	742	742	152.13	2.37	0.75	0.86
9	A"	209	209	0.00	2.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.676	-0.142	0.000
H2	-1.575	0.458	0.000
Br3	0.817	1.114	0.000
Cl4	-0.676	-1.135	1.459
Cl5	-0.676	-1.135	-1.459

	C1	H2	Br3	Cl4	Cl5
C1		1.0814	1.9513	1.7653	1.7653
H2	1.0814		2.4808	2.3406	2.3406
Br3	1.9513	2.4808		3.0692	3.0692
Cl4	1.7653	2.3406	3.0692		2.9186
Cl5	1.7653	2.3406	3.0692	2.9186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.204	H2	C1	Cl4	108.203
H2	C1	Cl5	108.203	Br3	C1	Cl4	111.240
Br3	C1	Cl5	111.240	Cl4	C1	Cl5	111.514

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

using model chemistry: TPSSh/6-311+G(3df,2p)

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	0.144
2	H	0.187
3	Br	-0.009
4	Cl	-0.161
5	Cl	-0.161

	x	y	z	Total
	-0.864	0.515	0.000	1.006
CHELPG
AIM
ESP

	x	y	z
x	8.513	1.807	0.000
y	1.807	9.914	0.000
z	0.000	0.000	10.053

<r²>	234.761
(<r²>)^1/2	15.322

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

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

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