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	hartrees
Energy at 0K	-3529.818634
Energy at 298.15K
HF Energy	-3529.818634
Nuclear repulsion energy	395.030760

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'	3376	2906	0.41	70.87	0.24	0.39
2	A'	1306	1124	50.51	5.54	0.63	0.77
3	A'	804	692	136.47	10.79	0.72	0.84
4	A'	649	558	15.66	14.73	0.06	0.11
5	A'	355	306	0.32	8.66	0.23	0.38
6	A'	241	208	0.07	5.51	0.58	0.73
7	A"	1343	1156	28.02	4.28	0.75	0.86
8	A"	852	733	148.31	8.25	0.75	0.86
9	A"	235	202	0.05	4.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.668	-0.136	0.000
H2	-1.574	0.451	0.000
Br3	0.809	1.112	0.000
Cl4	-0.668	-1.134	1.458
Cl5	-0.668	-1.134	-1.458

	C1	H2	Br3	Cl4	Cl5
C1		1.0793	1.9340	1.7669	1.7669
H2	1.0793		2.4734	2.3362	2.3362
Br3	1.9340	2.4734		3.0584	3.0584
Cl4	1.7669	2.3362	3.0584		2.9162
Cl5	1.7669	2.3362	3.0584	2.9162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.885	H2	C1	Cl4	107.877
H2	C1	Cl5	107.877	Br3	C1	Cl4	111.378
Br3	C1	Cl5	111.378	Cl4	C1	Cl5	111.219

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

using model chemistry: ROHF/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	-0.127
2	H	0.163
3	Br	0.019
4	Cl	-0.027
5	Cl	-0.027

	x	y	z	Total
	-0.947	0.795	0.000	1.237
CHELPG
AIM
ESP

<r²>	233.747
(<r²>)^1/2	15.289

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

using model chemistry: ROHF/cc-pVDZ

States and conformations

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