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	hartrees
Energy at 0K	-3530.786113
Energy at 298.15K
HF Energy	-3530.786113
Nuclear repulsion energy	395.406523

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'	3215	3062	2.04	64.99	0.24	0.38
2	A'	1223	1165	40.82	5.92	0.55	0.71
3	A'	752	716	130.05	5.09	0.73	0.84
4	A'	623	593	18.43	12.37	0.04	0.08
5	A'	340	323	0.20	6.83	0.22	0.36
6	A'	230	219	0.07	4.45	0.54	0.70
7	A"	1262	1202	24.07	5.45	0.75	0.86
8	A"	788	750	147.21	3.81	0.75	0.86
9	A"	226	215	0.03	3.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.685	-0.113	0.000
H2	-1.582	0.498	0.000
Br3	0.828	1.091	0.000
Cl4	-0.685	-1.118	1.459
Cl5	-0.685	-1.118	-1.459

	C1	H2	Br3	Cl4	Cl5
C1		1.0854	1.9334	1.7715	1.7715
H2	1.0854		2.4820	2.3546	2.3546
Br3	1.9334	2.4820		3.0490	3.0490
Cl4	1.7715	2.3546	3.0490		2.9172
Cl5	1.7715	2.3546	3.0490	2.9172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.246	H2	C1	Cl4	108.622
H2	C1	Cl5	108.622	Br3	C1	Cl4	110.692
Br3	C1	Cl5	110.692	Cl4	C1	Cl5	110.853

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

using model chemistry: wB97X-D/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	-0.445
2	H	0.275
3	Br	-0.019
4	Cl	0.094
5	Cl	0.094

	x	y	z	Total
	-0.904	0.782	0.000	1.195
CHELPG
AIM
ESP

	x	y	z
x	7.066	1.615	0.000
y	1.615	8.259	0.000
z	0.000	0.000	8.460

<r²>	232.884
(<r²>)^1/2	15.261

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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