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	hartrees
Energy at 0K	-3532.274950
Energy at 298.15K
HF Energy	-3532.274950
Nuclear repulsion energy	392.691552

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'	3125	3125	0.29	60.27	0.27	0.42
2	A'	1164	1164	30.85	3.41	0.60	0.75
3	A'	671	671	135.77	2.83	0.37	0.54
4	A'	589	589	28.21	9.54	0.02	0.05
5	A'	320	320	0.09	8.63	0.17	0.29
6	A'	215	215	0.03	4.20	0.54	0.70
7	A"	1198	1198	20.19	4.11	0.75	0.86
8	A"	684	684	169.73	2.22	0.75	0.86
9	A"	210	210	0.04	3.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.666	-0.133	0.000
H2	-1.588	0.446	0.000
Br3	0.807	1.119	0.000
Cl4	-0.666	-1.141	1.474
Cl5	-0.666	-1.141	-1.474

	C1	H2	Br3	Cl4	Cl5
C1		1.0886	1.9330	1.7856	1.7856
H2	1.0886		2.4874	2.3538	2.3538
Br3	1.9330	2.4874		3.0738	3.0738
Cl4	1.7856	2.3538	3.0738		2.9482
Cl5	1.7856	2.3538	3.0738	2.9482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.502	H2	C1	Cl4	107.471
H2	C1	Cl5	107.471	Br3	C1	Cl4	111.436
Br3	C1	Cl5	111.436	Cl4	C1	Cl5	111.285

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

using model chemistry: B97D3/6-31G(2df,p)

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	-0.158
2	H	0.218
3	Br	0.074
4	Cl	-0.066
5	Cl	-0.066

	x	y	z	Total
	-0.780	0.700	0.000	1.048
CHELPG
AIM
ESP

	x	y	z
x	7.104	1.779	0.000
y	1.779	8.602	0.000
z	0.000	0.000	8.943

<r²>	235.352
(<r²>)^1/2	15.341

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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