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	hartrees
Energy at 0K	-3534.599625
Energy at 298.15K
HF Energy	-3534.599625
Nuclear repulsion energy	388.775553

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'	3138	3093	0.21	65.58	0.27	0.42
2	A'	1162	1146	41.99	5.66	0.66	0.79
3	A'	655	646	143.20	3.84	0.34	0.51
4	A'	564	556	61.52	9.35	0.08	0.15
5	A'	322	318	0.03	11.19	0.25	0.40
6	A'	214	211	0.79	7.71	0.54	0.70
7	A"	1221	1203	23.94	5.89	0.75	0.86
8	A"	678	669	214.37	1.90	0.75	0.86
9	A"	210	207	0.06	6.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.674	-0.157	0.000
H2	-1.585	0.435	0.000
Br3	0.816	1.139	0.000
Cl4	-0.674	-1.158	1.478
Cl5	-0.674	-1.158	-1.478

	C1	H2	Br3	Cl4	Cl5
C1		1.0860	1.9751	1.7854	1.7854
H2	1.0860		2.5015	2.3564	2.3564
Br3	1.9751	2.5015		3.1118	3.1118
Cl4	1.7854	2.3564	3.1118		2.9569
Cl5	1.7854	2.3564	3.1118	2.9569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	105.921	H2	C1	Cl4	107.802
H2	C1	Cl5	107.802	Br3	C1	Cl4	111.590
Br3	C1	Cl5	111.590	Cl4	C1	Cl5	111.809

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

using model chemistry: B97D3/6-311G**

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	-0.365
2	H	0.261
3	Br	0.049
4	Cl	0.028
5	Cl	0.028

	x	y	z	Total
	-0.919	0.678	0.000	1.142
CHELPG
AIM
ESP

	x	y	z
x	5.834	2.186	0.000
y	2.186	7.686	0.000
z	0.000	0.000	8.085

<r²>	240.502
(<r²>)^1/2	15.508

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

using model chemistry: B97D3/6-311G**

States and conformations

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