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	hartrees
Energy at 0K	-3516.263174
Energy at 298.15K
HF Energy	-3516.263174
Nuclear repulsion energy	380.514632

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'	3243	3129	0.70	76.85	0.27	0.42
2	A'	1200	1158	37.65	8.83	0.75	0.86
3	A'	683	659	163.06	6.36	0.34	0.51
4	A'	565	545	5.58	11.51	0.01	0.01
5	A'	299	288	0.32	13.29	0.28	0.43
6	A'	207	200	0.48	7.55	0.68	0.81
7	A"	1209	1166	19.09	9.21	0.75	0.86
8	A"	652	629	172.33	6.79	0.75	0.86
9	A"	202	195	0.00	8.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.675	-0.108	0.000
H2	-1.613	0.431	0.000
Br3	0.818	1.163	0.000
Cl4	-0.675	-1.191	1.524
Cl5	-0.675	-1.191	-1.524

	C1	H2	Br3	Cl4	Cl5
C1		1.0815	1.9602	1.8699	1.8699
H2	1.0815		2.5383	2.4152	2.4152
Br3	1.9602	2.5383		3.1764	3.1764
Cl4	1.8699	2.4152	3.1764		3.0489
Cl5	1.8699	2.4152	3.1764	3.0489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	109.723	H2	C1	Cl4	106.768
H2	C1	Cl5	106.768	Br3	C1	Cl4	112.042
Br3	C1	Cl5	112.042	Cl4	C1	Cl5	109.228

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

using model chemistry: B3LYPultrafine/3-21G

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	-0.761
2	H	0.349
3	Br	0.226
4	Cl	0.093
5	Cl	0.093

	x	y	z	Total
	-0.644	1.615	0.000	1.738
CHELPG
AIM
ESP

	x	y	z
x	4.473	2.284	0.000
y	2.284	6.424	0.000
z	0.000	0.000	6.903

<r²>	250.225
(<r²>)^1/2	15.819

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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