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	hartrees
Energy at 0K	-3532.647696
Energy at 298.15K
HF Energy	-3532.647696
Nuclear repulsion energy	396.555537

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'	3187	3187	1.54	63.73	0.20	0.34
2	A'	1196	1196	30.11	3.47	0.53	0.69
3	A'	743	743	123.06	4.62	0.73	0.85
4	A'	616	616	21.31	11.08	0.06	0.11
5	A'	336	336	0.16	6.33	0.20	0.33
6	A'	223	223	0.00	4.32	0.55	0.71
7	A"	1238	1238	16.83	2.33	0.75	0.86
8	A"	786	786	142.76	2.47	0.75	0.86
9	A"	215	215	0.02	3.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.669	-0.141	0.000
H2	-1.572	0.457	0.000
Br3	0.809	1.107	0.000
Cl4	-0.669	-1.128	1.450
Cl5	-0.669	-1.128	-1.450

	C1	H2	Br3	Cl4	Cl5
C1		1.0830	1.9347	1.7540	1.7540
H2	1.0830		2.4679	2.3302	2.3302
Br3	1.9347	2.4679		3.0468	3.0468
Cl4	1.7540	2.3302	3.0468		2.9005
Cl5	1.7540	2.3302	3.0468	2.9005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.279	H2	C1	Cl4	108.101
H2	C1	Cl5	108.101	Br3	C1	Cl4	111.283
Br3	C1	Cl5	111.283	Cl4	C1	Cl5	111.547

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

using model chemistry: PBE1PBE/Def2TZVPP

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	-0.028
2	H	0.173
3	Br	-0.047
4	Cl	-0.049
5	Cl	-0.049

	x	y	z	Total
	-0.886	0.509	0.000	1.022
CHELPG
AIM
ESP

	x	y	z
x	7.250	1.781	0.000
y	1.781	8.608	0.000
z	0.000	0.000	8.789

<r²>	231.697
(<r²>)^1/2	15.222

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

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

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