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	hartrees
Energy at 0K	-3529.943886
Energy at 298.15K
HF Energy	-3529.943886
Nuclear repulsion energy	396.437793

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'	3356	3055	2.45	53.44	0.19	0.32
2	A'	1323	1204	43.63	5.26	0.52	0.69
3	A'	809	737	117.35	11.02	0.74	0.85
4	A'	655	596	12.06	18.32	0.06	0.12
5	A'	356	324	0.24	7.17	0.11	0.20
6	A'	240	219	0.08	3.31	0.46	0.63
7	A"	1360	1238	25.08	2.72	0.75	0.86
8	A"	855	778	127.23	7.83	0.75	0.86
9	A"	233	212	0.03	1.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.666	-0.137	0.000
H2	-1.563	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	1.9283	1.7601	1.7601
H2	1.0691		2.4599	2.3232	2.3232
Br3	1.9283	2.4599		3.0481	3.0481
Cl4	1.7601	2.3232	3.0481		2.9057
Cl5	1.7601	2.3232	3.0481	2.9057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.775	H2	C1	Cl4	107.899
H2	C1	Cl5	107.899	Br3	C1	Cl4	111.382
Br3	C1	Cl5	111.382	Cl4	C1	Cl5	111.271

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

using model chemistry: HF/aug-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	0.071
2	H	0.285
3	Br	0.057
4	Cl	-0.207
5	Cl	-0.207

	x	y	z	Total
	-0.916	0.657	0.000	1.127
CHELPG
AIM
ESP

	x	y	z
x	8.115	1.577	0.000
y	1.577	9.350	0.000
z	0.000	0.000	9.476

<r²>	232.445
(<r²>)^1/2	15.246

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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