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	hartrees
Energy at 0K	-3534.590980
Energy at 298.15K
HF Energy	-3534.590980
Nuclear repulsion energy	389.098751

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'	3125	3125	1.07	63.51	0.19	0.32
2	A'	1142	1142	33.43	3.05	0.45	0.63
3	A'	660	660	123.14	5.23	0.35	0.52
4	A'	566	566	54.55	14.92	0.07	0.13
5	A'	319	319	0.11	9.40	0.12	0.21
6	A'	212	212	0.44	4.87	0.42	0.59
7	A"	1180	1180	18.00	2.33	0.75	0.86
8	A"	687	687	172.57	2.55	0.75	0.86
9	A"	207	207	0.03	2.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.683	-0.144	0.000
H2	-1.596	0.459	0.000
Br3	0.826	1.128	0.000
Cl4	-0.683	-1.150	1.477
Cl5	-0.683	-1.150	-1.477

	C1	H2	Br3	Cl4	Cl5
C1		1.0939	1.9734	1.7872	1.7872
H2	1.0939		2.5122	2.3673	2.3673
Br3	1.9734	2.5122		3.1060	3.1060
Cl4	1.7872	2.3673	3.1060		2.9545
Cl5	1.7872	2.3673	3.1060	2.9545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.419	H2	C1	Cl4	108.077
H2	C1	Cl5	108.077	Br3	C1	Cl4	111.269
Br3	C1	Cl5	111.269	Cl4	C1	Cl5	111.493

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

using model chemistry: B97D3/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	-0.729
2	H	-0.271
3	Br	0.330
4	Cl	0.335
5	Cl	0.335

	x	y	z	Total
	-0.866	0.516	0.000	1.008
CHELPG
AIM
ESP

	x	y	z
x	9.047	1.890	0.000
y	1.890	10.522	0.000
z	0.000	0.000	10.705

<r²>	239.705
(<r²>)^1/2	15.482

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

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

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