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	hartrees
Energy at 0K	-3533.495159
Energy at 298.15K
HF Energy	-3533.495159
Nuclear repulsion energy	393.920111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3211	3063	0.99	67.52	0.24	0.39
2	A'	1203	1148	44.90	4.61	0.64	0.78
3	A'	731	698	143.77	5.45	0.68	0.81
4	A'	611	583	24.77	9.57	0.07	0.13
5	A'	335	319	0.21	8.13	0.27	0.43
6	A'	223	212	0.00	6.00	0.61	0.76
7	A"	1248	1191	26.02	4.61	0.75	0.86
8	A"	770	734	164.78	3.54	0.75	0.86
9	A"	215	206	0.02	4.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.667	-0.143	0.000
H2	-1.573	0.447	0.000
Br3	0.807	1.118	0.000
Cl4	-0.667	-1.138	1.464
Cl5	-0.667	-1.138	-1.464

	C1	H2	Br3	Cl4	Cl5
C1		1.0813	1.9401	1.7702	1.7702
H2	1.0813		2.4730	2.3405	2.3405
Br3	1.9401	2.4730		3.0672	3.0672
Cl4	1.7702	2.3405	3.0672		2.9278
Cl5	1.7702	2.3405	3.0672	2.9278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.369	H2	C1	Cl4	107.879
H2	C1	Cl5	107.879	Br3	C1	Cl4	111.434
Br3	C1	Cl5	111.434	Cl4	C1	Cl5	111.577

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

using model chemistry: mPW1PW91/TZVP

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	-0.125
2	H	0.214
3	Br	-0.034
4	Cl	-0.027
5	Cl	-0.027

	x	y	z	Total
	-0.904	0.684	0.000	1.133
CHELPG
AIM
ESP

	x	y	z
x	6.244	1.912	0.000
y	1.912	7.649	0.000
z	0.000	0.000	7.793

<r²>	234.668
(<r²>)^1/2	15.319

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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