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	hartrees
Energy at 0K	-3529.955891
Energy at 298.15K
HF Energy	-3529.955891
Nuclear repulsion energy	396.823534

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'	3353	3046	1.85	52.44	0.20	0.33
2	A'	1323	1202	43.54	5.31	0.53	0.70
3	A'	811	737	118.41	10.74	0.74	0.85
4	A'	655	595	12.64	16.31	0.06	0.12
5	A'	357	324	0.25	6.92	0.14	0.25
6	A'	241	219	0.08	3.70	0.50	0.67
7	A"	1362	1237	24.58	2.87	0.75	0.86
8	A"	858	780	128.02	7.68	0.75	0.86
9	A"	233	212	0.04	2.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.665	-0.138	0.000
H2	-1.562	0.444	0.000
Br3	0.805	1.108	0.000
Cl4	-0.665	-1.130	1.451
Cl5	-0.665	-1.130	-1.451

	C1	H2	Br3	Cl4	Cl5
C1		1.0689	1.9274	1.7574	1.7574
H2	1.0689		2.4582	2.3207	2.3207
Br3	1.9274	2.4582		3.0455	3.0455
Cl4	1.7574	2.3207	3.0455		2.9015
Cl5	1.7574	2.3207	3.0455	2.9015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.719	H2	C1	Cl4	107.901
H2	C1	Cl5	107.901	Br3	C1	Cl4	111.400
Br3	C1	Cl5	111.400	Cl4	C1	Cl5	111.285

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

using model chemistry: HF/cc-pVQZ

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	-0.104
2	H	0.198
3	Br	-0.022
4	Cl	-0.036
5	Cl	-0.036

	x	y	z	Total
	-0.933	0.649	0.000	1.136
CHELPG
AIM
ESP

	x	y	z
x	7.439	1.677	0.000
y	1.677	8.731	0.000
z	0.000	0.000	8.895

<r²>	232.010
(<r²>)^1/2	15.232

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

using model chemistry: HF/cc-pVQZ

States and conformations

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