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	hartrees
Energy at 0K	-3532.598611
Energy at 298.15K
HF Energy	-3532.598611
Nuclear repulsion energy	395.037267

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'	3194	3071	3.13	63.25	0.18	0.31
2	A'	1179	1133	29.88	3.24	0.53	0.69
3	A'	741	713	124.84	5.27	0.65	0.79
4	A'	616	592	19.68	14.00	0.05	0.09
5	A'	336	323	0.14	6.63	0.13	0.23
6	A'	225	216	0.00	3.55	0.49	0.66
7	A"	1212	1165	16.63	2.13	0.75	0.86
8	A"	783	753	143.48	2.97	0.75	0.86
9	A"	218	209	0.01	2.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.674	-0.131	0.000
H2	-1.585	0.469	0.000
Br3	0.816	1.106	0.000
Cl4	-0.674	-1.129	1.458
Cl5	-0.674	-1.129	-1.458

	C1	H2	Br3	Cl4	Cl5
C1		1.0914	1.9361	1.7668	1.7668
H2	1.0914		2.4839	2.3475	2.3475
Br3	1.9361	2.4839		3.0557	3.0557
Cl4	1.7668	2.3475	3.0557		2.9168
Cl5	1.7668	2.3475	3.0557	2.9168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.918	H2	C1	Cl4	108.093
H2	C1	Cl5	108.093	Br3	C1	Cl4	111.136
Br3	C1	Cl5	111.136	Cl4	C1	Cl5	111.267

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	-0.846
2	H	0.183
3	Br	0.424
4	Cl	0.119
5	Cl	0.119

	x	y	z	Total
	-0.844	0.593	0.000	1.032
CHELPG
AIM
ESP

	x	y	z
x	8.318	1.727	0.000
y	1.727	9.609	0.000
z	0.000	0.000	9.806

<r²>	233.369
(<r²>)^1/2	15.276

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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