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	hartrees
Energy at 0K	-3533.295332
Energy at 298.15K
HF Energy	-3533.295332
Nuclear repulsion energy	390.303039

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'	3195	3087	0.11	62.76	0.28	0.44
2	A'	1211	1170	43.47	6.35	0.66	0.80
3	A'	694	671	144.51	4.52	0.58	0.73
4	A'	591	571	32.65	10.34	0.07	0.12
5	A'	329	318	0.04	9.90	0.26	0.42
6	A'	220	213	0.17	6.90	0.57	0.73
7	A"	1267	1224	24.83	6.13	0.75	0.86
8	A"	725	701	186.00	2.72	0.75	0.86
9	A"	214	207	0.00	5.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.671	-0.151	0.000
H2	-1.580	0.434	0.000
Br3	0.812	1.134	0.000
Cl4	-0.671	-1.153	1.475
Cl5	-0.671	-1.153	-1.475

	C1	H2	Br3	Cl4	Cl5
C1		1.0815	1.9620	1.7827	1.7827
H2	1.0815		2.4920	2.3496	2.3496
Br3	1.9620	2.4920		3.0986	3.0986
Cl4	1.7827	2.3496	3.0986		2.9494
Cl5	1.7827	2.3496	3.0986	2.9494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.300	H2	C1	Cl4	107.715
H2	C1	Cl5	107.715	Br3	C1	Cl4	111.589
Br3	C1	Cl5	111.589	Cl4	C1	Cl5	111.631

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.476
2	H	0.338
3	Br	0.069
4	Cl	0.035
5	Cl	0.035

	x	y	z	Total
	-0.887	0.773	0.000	1.176
CHELPG
AIM
ESP

	x	y	z
x	5.699	2.064	0.000
y	2.064	7.453	0.000
z	0.000	0.000	7.852

<r²>	239.163
(<r²>)^1/2	15.465

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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