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	hartrees
Energy at 0K	-3530.655042
Energy at 298.15K	-3530.659413
HF Energy	-3530.655042
Nuclear repulsion energy	393.532959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3068	0.46
2	A'	1199	1149	35.71
3	A'	720	690	134.24
4	A'	604	579	31.69
5	A'	335	321	0.31
6	A'	224	215	0.01
7	A"	1254	1201	22.85
8	A"	765	733	167.71
9	A"	219	210	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.673	-0.144	0.000
H2	-1.576	0.460	0.000
Br3	0.814	1.113	0.000
Cl4	-0.673	-1.134	1.467
Cl5	-0.673	-1.134	-1.467

	C1	H2	Br3	Cl4	Cl5
C1		1.0862	1.9464	1.7702	1.7702
H2	1.0862		2.4776	2.3469	2.3469
Br3	1.9464	2.4776		3.0678	3.0678
Cl4	1.7702	2.3469	3.0678		2.9342
Cl5	1.7702	2.3469	3.0678	2.9342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.068	H2	C1	Cl4	108.098
H2	C1	Cl5	108.098	Br3	C1	Cl4	111.176
Br3	C1	Cl5	111.176	Cl4	C1	Cl5	111.951

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

using model chemistry: B3PW91/6-31G**

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	-0.365
2	H	0.263
3	Br	-0.017
4	Cl	0.060
5	Cl	0.060

	x	y	z	Total
	-0.917	0.723	0.000	1.168
CHELPG
AIM
ESP

	x	y	z
x	5.824	1.746	0.000
y	1.746	7.249	0.000
z	0.000	0.000	7.613

<r²>	234.739
(<r²>)^1/2	15.321

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

using model chemistry: B3PW91/6-31G**

States and conformations

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