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	hartrees
Energy at 0K	-3513.280660
Energy at 298.15K
HF Energy	-3513.280660
Nuclear repulsion energy	394.587939

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'	3388	3058	1.64	69.08	0.30	0.47
2	A'	1344	1213	31.41	7.85	0.70	0.83
3	A'	787	711	104.19	14.01	0.73	0.84
4	A'	647	584	5.53	15.82	0.02	0.04
5	A'	349	315	0.26	9.31	0.24	0.38
6	A'	242	218	0.37	5.01	0.59	0.74
7	A"	1383	1248	18.64	8.25	0.75	0.86
8	A"	793	716	124.70	14.20	0.75	0.86
9	A"	234	211	0.08	4.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.677	-0.121	0.000
H2	-1.572	0.464	0.000
Br3	0.818	1.102	0.000
Cl4	-0.677	-1.127	1.465
Cl5	-0.677	-1.127	-1.465

	C1	H2	Br3	Cl4	Cl5
C1		1.0696	1.9316	1.7769	1.7769
H2	1.0696		2.4742	2.3406	2.3406
Br3	1.9316	2.4742		3.0575	3.0575
Cl4	1.7769	2.3406	3.0575		2.9295
Cl5	1.7769	2.3406	3.0575	2.9295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.558	H2	C1	Cl4	108.039
H2	C1	Cl5	108.039	Br3	C1	Cl4	111.001
Br3	C1	Cl5	111.001	Cl4	C1	Cl5	111.045

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

using model chemistry: HF/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	-0.468
2	H	0.343
3	Br	0.037
4	Cl	0.044
5	Cl	0.044

	x	y	z	Total
	-0.817	1.073	0.000	1.349
CHELPG
AIM
ESP

	x	y	z
x	5.243	1.630	0.000
y	1.630	6.495	0.000
z	0.000	0.000	6.914

<r²>	234.229
(<r²>)^1/2	15.305

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

using model chemistry: HF/3-21G*

States and conformations

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