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	hartrees
Energy at 0K	-3516.433913
Energy at 298.15K	-3516.438181
HF Energy	-3516.433913
Nuclear repulsion energy	384.112267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3113	1.49
2	A'	1217	1162	32.97
3	A'	710	677	157.83
4	A'	581	555	5.45
5	A'	310	296	0.30
6	A'	214	204	0.59
7	A"	1229	1173	15.71
8	A"	686	655	168.46
9	A"	209	199	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.672	-0.106	0.000
H2	-1.608	0.437	0.000
Br3	0.814	1.149	0.000
Cl4	-0.672	-1.177	1.509
Cl5	-0.672	-1.177	-1.509

	C1	H2	Br3	Cl4	Cl5
C1		1.0824	1.9457	1.8499	1.8499
H2	1.0824		2.5249	2.3994	2.3994
Br3	1.9457	2.5249		3.1455	3.1455
Cl4	1.8499	2.3994	3.1455		3.0178
Cl5	1.8499	2.3994	3.1455	3.0178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	109.672	H2	C1	Cl4	106.894
H2	C1	Cl5	106.894	Br3	C1	Cl4	111.911
Br3	C1	Cl5	111.911	Cl4	C1	Cl5	109.312

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

using model chemistry: mPW1PW91/3-21G

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	-0.849
2	H	0.379
3	Br	0.239
4	Cl	0.116
5	Cl	0.116

	x	y	z	Total
	-0.696	1.554	0.000	1.703
CHELPG
AIM
ESP

	x	y	z
x	4.427	2.207	0.000
y	2.207	6.257	0.000
z	0.000	0.000	6.724

<r²>	246.028
(<r²>)^1/2	15.685

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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