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	hartrees
Energy at 0K	-3530.468145
Energy at 298.15K	-3530.472406
HF Energy	-3530.468145
Nuclear repulsion energy	384.472807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3114	0.50
2	A'	1209	1158	31.80
3	A'	673	644	152.80
4	A'	579	554	22.09
5	A'	316	303	0.49
6	A'	214	205	0.04
7	A"	1246	1194	18.47
8	A"	701	672	178.45
9	A"	211	202	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.686	-0.124	0.000
H2	-1.597	0.463	0.000
Br3	0.829	1.132	0.000
Cl4	-0.686	-1.157	1.515
Cl5	-0.686	-1.157	-1.515

	C1	H2	Br3	Cl4	Cl5
C1		1.0838	1.9678	1.8336	1.8336
H2	1.0838		2.5174	2.3976	2.3976
Br3	1.9678	2.5174		3.1352	3.1352
Cl4	1.8336	2.3976	3.1352		3.0293
Cl5	1.8336	2.3976	3.1352	3.0293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.612	H2	C1	Cl4	107.749
H2	C1	Cl5	107.749	Br3	C1	Cl4	111.077
Br3	C1	Cl5	111.077	Cl4	C1	Cl5	111.386

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	-0.736
2	H	0.325
3	Br	0.168
4	Cl	0.122
5	Cl	0.122

	x	y	z	Total
	-0.989	1.161	0.000	1.525
CHELPG
AIM
ESP

	x	y	z
x	4.797	2.257	0.000
y	2.257	6.409	0.000
z	0.000	0.000	6.974

<r²>	245.221
(<r²>)^1/2	15.660

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-)