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	hartrees
Energy at 0K	-3529.655323
Energy at 298.15K
HF Energy	-3529.578787
Nuclear repulsion energy	381.951481

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'	3267	3267	0.34	79.38	0.26	0.42
2	A'	1214	1214	37.08	9.92	0.75	0.85
3	A'	668	668	135.72	8.00	0.42	0.59
4	A'	570	570	13.78	10.81	0.03	0.06
5	A'	309	309	0.42	13.18	0.28	0.43
6	A'	211	211	0.12	7.92	0.65	0.79
7	A"	1248	1248	22.30	10.43	0.75	0.86
8	A"	687	687	155.07	6.77	0.75	0.86
9	A"	208	208	0.13	7.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.691	-0.119	0.000
H2	-1.604	0.460	0.000
Br3	0.835	1.139	0.000
Cl4	-0.691	-1.165	1.525
Cl5	-0.691	-1.165	-1.525

	C1	H2	Br3	Cl4	Cl5
C1		1.0816	1.9772	1.8495	1.8495
H2	1.0816		2.5317	2.4088	2.4088
Br3	1.9772	2.5317		3.1561	3.1561
Cl4	1.8495	2.4088	3.1561		3.0506
Cl5	1.8495	2.4088	3.1561	3.0506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.118	H2	C1	Cl4	107.630
H2	C1	Cl5	107.630	Br3	C1	Cl4	111.083
Br3	C1	Cl5	111.083	Cl4	C1	Cl5	111.123

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

using model chemistry: B2PLYP/6-31G

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	-0.638
2	H	0.293
3	Br	0.156
4	Cl	0.095
5	Cl	0.095

	x	y	z	Total
	-0.931	1.231	0.000	1.543
CHELPG
AIM
ESP

	x	y	z
x	4.775	2.252	0.000
y	2.252	6.388	-0.000
z	0.000	-0.000	6.997

<r²>	248.426
(<r²>)^1/2	15.762

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

using model chemistry: B2PLYP/6-31G

States and conformations

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