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	hartrees
Energy at 0K	-3530.765883
Energy at 298.15K
HF Energy	-3530.765883
Nuclear repulsion energy	394.350594

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'	3228	3061	0.45	68.61	0.29	0.45
2	A'	1231	1167	39.35	6.31	0.65	0.79
3	A'	752	713	129.65	4.57	0.69	0.81
4	A'	623	591	18.19	10.14	0.04	0.07
5	A'	341	323	0.29	7.80	0.24	0.39
6	A'	230	218	0.05	4.83	0.58	0.74
7	A"	1285	1219	24.78	7.35	0.75	0.86
8	A"	794	753	150.21	3.13	0.75	0.86
9	A"	224	212	0.04	3.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.672	-0.135	0.000
H2	-1.577	0.464	0.000
Br3	0.814	1.108	0.000
Cl4	-0.672	-1.130	1.466
Cl5	-0.672	-1.130	-1.466

	C1	H2	Br3	Cl4	Cl5
C1		1.0851	1.9371	1.7714	1.7714
H2	1.0851		2.4760	2.3467	2.3467
Br3	1.9371	2.4760		3.0600	3.0600
Cl4	1.7714	2.3467	3.0600		2.9311
Cl5	1.7714	2.3467	3.0600	2.9311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.594	H2	C1	Cl4	108.059
H2	C1	Cl5	108.059	Br3	C1	Cl4	111.123
Br3	C1	Cl5	111.123	Cl4	C1	Cl5	111.652

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

using model chemistry: wB97X-D/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	-0.373
2	H	0.293
3	Br	-0.019
4	Cl	0.049
5	Cl	0.049

	x	y	z	Total
	-0.897	0.804	0.000	1.205
CHELPG
AIM
ESP

	x	y	z
x	5.757	1.671	0.000
y	1.671	7.106	0.000
z	0.000	0.000	7.471

<r²>	233.888
(<r²>)^1/2	15.293

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

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

States and conformations

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