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	hartrees
Energy at 0K	-3529.942086
Energy at 298.15K
HF Energy	-3529.942086
Nuclear repulsion energy	396.472443

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'	3357	3024	0.94	57.59	0.21	0.35
2	A'	1325	1193	45.68	5.54	0.57	0.73
3	A'	811	731	123.86	10.30	0.74	0.85
4	A'	656	591	12.99	14.95	0.06	0.11
5	A'	356	321	0.28	7.25	0.18	0.31
6	A'	240	217	0.10	4.17	0.55	0.71
7	A"	1362	1227	25.25	3.27	0.75	0.86
8	A"	858	773	133.77	7.55	0.75	0.86
9	A"	233	210	0.05	2.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.666	-0.137	0.000
H2	-1.562	0.445	0.000
Br3	0.806	1.109	0.000
Cl4	-0.666	-1.130	1.453
Cl5	-0.666	-1.130	-1.453

	C1	H2	Br3	Cl4	Cl5
C1		1.0691	1.9282	1.7597	1.7597
H2	1.0691		2.4594	2.3228	2.3228
Br3	1.9282	2.4594		3.0479	3.0479
Cl4	1.7597	2.3228	3.0479		2.9053
Cl5	1.7597	2.3228	3.0479	2.9053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.746	H2	C1	Cl4	107.896
H2	C1	Cl5	107.896	Br3	C1	Cl4	111.394
Br3	C1	Cl5	111.394	Cl4	C1	Cl5	111.282

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

using model chemistry: ROHF/cc-pVTZ

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	0.065
2	H	0.169
3	Br	-0.049
4	Cl	-0.093
5	Cl	-0.093

	x	y	z	Total
	-0.955	0.683	0.000	1.174
CHELPG
AIM
ESP

<r²>	232.325
(<r²>)^1/2	15.242

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

using model chemistry: ROHF/cc-pVTZ

States and conformations

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