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	hartrees
Energy at 0K	-3533.161939
Energy at 298.15K
HF Energy	-3533.161939
Nuclear repulsion energy	393.328705

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'	3182	3182	2.54	61.38	0.18	0.30
2	A'	1175	1175	31.73	3.18	0.49	0.66
3	A'	722	722	127.18	4.89	0.60	0.75
4	A'	605	605	23.93	14.69	0.05	0.09
5	A'	331	331	0.15	7.48	0.12	0.22
6	A'	221	221	0.02	3.76	0.46	0.63
7	A"	1209	1209	17.30	2.25	0.75	0.86
8	A"	761	761	147.92	2.82	0.75	0.86
9	A"	214	214	0.00	2.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.674	-0.136	0.000
H2	-1.587	0.462	0.000
Br3	0.816	1.114	0.000
Cl4	-0.674	-1.136	1.464
Cl5	-0.674	-1.136	-1.464

	C1	H2	Br3	Cl4	Cl5
C1		1.0911	1.9451	1.7732	1.7732
H2	1.0911		2.4899	2.3517	2.3517
Br3	1.9451	2.4899		3.0705	3.0705
Cl4	1.7732	2.3517	3.0705		2.9282
Cl5	1.7732	2.3517	3.0705	2.9282

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.784	H2	C1	Cl4	108.007
H2	C1	Cl5	108.007	Br3	C1	Cl4	111.252
Br3	C1	Cl5	111.252	Cl4	C1	Cl5	111.323

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

using model chemistry: B3PW91/daug-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	-0.830
2	H	-0.203
3	Br	0.363
4	Cl	0.335
5	Cl	0.335

	x	y	z	Total
	-0.837	0.585	0.000	1.022
CHELPG
AIM
ESP

	x	y	z
x	8.649	1.733	0.000
y	1.733	9.997	0.000
z	0.000	0.000	10.191

<r²>	235.157
(<r²>)^1/2	15.335

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

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

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