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	hartrees
Energy at 0K	-3512.847126
Energy at 298.15K
HF Energy	-3512.847126
Nuclear repulsion energy	384.107721

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'	3429	3110	3.01	78.18	0.28	0.43
2	A'	1303	1182	45.27	9.47	0.74	0.85
3	A'	771	700	109.01	20.21	0.65	0.79
4	A'	597	541	7.61	21.60	0.01	0.01
5	A'	323	293	0.50	14.32	0.27	0.43
6	A'	225	204	1.16	7.59	0.64	0.78
7	A"	1323	1200	27.56	9.17	0.75	0.86
8	A"	754	684	139.05	24.30	0.75	0.86
9	A"	219	199	0.20	7.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.676	-0.109	0.000
H2	-1.596	0.432	0.000
Br3	0.818	1.148	0.000
Cl4	-0.676	-1.176	1.507
Cl5	-0.676	-1.176	-1.507

	C1	H2	Br3	Cl4	Cl5
C1		1.0676	1.9528	1.8459	1.8459
H2	1.0676		2.5182	2.3877	2.3877
Br3	1.9528	2.5182		3.1469	3.1469
Cl4	1.8459	2.3877	3.1469		3.0136
Cl5	1.8459	2.3877	3.1469	3.0136

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	109.448	H2	C1	Cl4	107.025
H2	C1	Cl5	107.025	Br3	C1	Cl4	111.842
Br3	C1	Cl5	111.842	Cl4	C1	Cl5	109.431

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

using model chemistry: ROHF/3-21G

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	-0.805
2	H	0.376
3	Br	0.234
4	Cl	0.098
5	Cl	0.098

	x	y	z	Total
	-0.764	1.651	0.000	1.819
CHELPG
AIM
ESP

<r²>	246.720
(<r²>)^1/2	15.707

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

using model chemistry: ROHF/3-21G

States and conformations

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