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	hartrees
Energy at 0K	-3532.710338
Energy at 298.15K
HF Energy	-3532.406048
Nuclear repulsion energy	394.524875

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'	3209	3077	2.83	59.52	0.17	0.29
2	A'	1207	1157	32.83	3.59	0.49	0.66
3	A'	726	696	116.65	5.65	0.67	0.80
4	A'	610	585	17.61	14.46	0.05	0.09
5	A'	331	318	0.11	7.29	0.12	0.21
6	A'	222	213	0.00	3.52	0.47	0.64
7	A"	1245	1194	18.65	2.23	0.75	0.86
8	A"	760	729	133.81	3.46	0.75	0.86
9	A"	215	206	0.00	2.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.672	-0.135	0.000
H2	-1.572	0.457	0.000
Br3	0.813	1.111	0.000
Cl4	-0.672	-1.133	1.460
Cl5	-0.672	-1.133	-1.460

	C1	H2	Br3	Cl4	Cl5
C1		1.0773	1.9388	1.7687	1.7687
H2	1.0773		2.4736	2.3389	2.3389
Br3	1.9388	2.4736		3.0617	3.0617
Cl4	1.7687	2.3389	3.0617		2.9203
Cl5	1.7687	2.3389	3.0617	2.9203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.679	H2	C1	Cl4	108.066
H2	C1	Cl5	108.066	Br3	C1	Cl4	111.261
Br3	C1	Cl5	111.261	Cl4	C1	Cl5	111.292

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

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	-0.059
2	H	0.261
3	Br	0.096
4	Cl	-0.149
5	Cl	-0.149

	x	y	z	Total
	-0.811	0.598	0.000	1.008
CHELPG
AIM
ESP

	x	y	z
x	8.589	1.706	0.001
y	1.706	9.933	0.001
z	0.001	0.001	10.129

<r²>	234.245
(<r²>)^1/2	15.305

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

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