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	hartrees
Energy at 0K	-3530.603229
Energy at 298.15K	-3530.607438
HF Energy	-3530.603229
Nuclear repulsion energy	381.779431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3125	0.28
2	A'	1198	1153	36.41
3	A'	655	630	152.32
4	A'	568	546	22.42
5	A'	308	297	0.43
6	A'	209	201	0.03
7	A"	1234	1188	21.63
8	A"	678	652	178.15
9	A"	206	198	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.690	-0.124	0.000
H2	-1.603	0.459	0.000
Br3	0.834	1.141	0.000
Cl4	-0.690	-1.167	1.525
Cl5	-0.690	-1.167	-1.525

	C1	H2	Br3	Cl4	Cl5
C1		1.0826	1.9810	1.8474	1.8474
H2	1.0826		2.5311	2.4082	2.4082
Br3	1.9810	2.5311		3.1584	3.1584
Cl4	1.8474	2.4082	3.1584		3.0496
Cl5	1.8474	2.4082	3.1584	3.0496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.787	H2	C1	Cl4	107.675
H2	C1	Cl5	107.675	Br3	C1	Cl4	111.131
Br3	C1	Cl5	111.131	Cl4	C1	Cl5	111.252

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

using model chemistry: B3LYP/6-31G

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	-0.655
2	H	0.296
3	Br	0.156
4	Cl	0.102
5	Cl	0.102

	x	y	z	Total
	-0.957	1.206	0.000	1.540
CHELPG
AIM
ESP

	x	y	z
x	4.841	2.314	0.000
y	2.314	6.511	0.000
z	0.000	0.000	7.085

<r²>	248.393
(<r²>)^1/2	15.760

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

using model chemistry: B3LYP/6-31G

States and conformations

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