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	hartrees
Energy at 0K	-3530.674034
Energy at 298.15K	-3530.678408
HF Energy	-3530.674034
Nuclear repulsion energy	394.645882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3076	1.86
2	A'	1203	1155	38.96
3	A'	721	692	134.70
4	A'	605	581	32.03
5	A'	333	320	0.18
6	A'	224	215	0.01
7	A"	1246	1196	22.85
8	A"	757	727	163.85
9	A"	222	213	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.685	-0.119	0.000
H2	-1.582	0.493	0.000
Br3	0.829	1.096	0.000
Cl4	-0.685	-1.122	1.460
Cl5	-0.685	-1.122	-1.460

	C1	H2	Br3	Cl4	Cl5
C1		1.0862	1.9415	1.7707	1.7707
H2	1.0862		2.4852	2.3544	2.3544
Br3	1.9415	2.4852		3.0562	3.0562
Cl4	1.7707	2.3544	3.0562		2.9196
Cl5	1.7707	2.3544	3.0562	2.9196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.916	H2	C1	Cl4	108.616
H2	C1	Cl5	108.616	Br3	C1	Cl4	110.750
Br3	C1	Cl5	110.750	Cl4	C1	Cl5	111.057

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

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

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	-0.458
2	H	0.281
3	Br	-0.028
4	Cl	0.103
5	Cl	0.103

	x	y	z	Total
	-0.915	0.710	0.000	1.158
CHELPG
AIM
ESP

	x	y	z
x	7.127	1.709	0.000
y	1.709	8.399	0.000
z	0.000	0.000	8.606

<r²>	233.673
(<r²>)^1/2	15.286

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

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

States and conformations

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