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	hartrees
Energy at 0K	-3494.647599
Energy at 298.15K
HF Energy	-3494.647599
Nuclear repulsion energy	383.985214

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	3356	0.49	39.55	0.39	0.56
2	A'	1275	1275	38.35	7.73	0.73	0.84
3	A'	819	819	136.97	6.54	0.27	0.42
4	A'	643	643	14.66	8.29	0.00	0.01
5	A'	328	328	2.24	7.26	0.28	0.43
6	A'	216	216	1.74	4.02	0.72	0.84
7	A"	1261	1261	23.50	7.26	0.75	0.86
8	A"	818	818	136.05	6.42	0.75	0.86
9	A"	214	214	0.37	4.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.643	-0.124	0.000
H2	-1.627	0.394	0.000
Br3	0.781	1.170	0.000
Cl4	-0.643	-1.194	1.517
Cl5	-0.643	-1.194	-1.517

	C1	H2	Br3	Cl4	Cl5
C1		1.1126	1.9237	1.8561	1.8561
H2	1.1126		2.5302	2.4065	2.4065
Br3	1.9237	2.5302		3.1486	3.1486
Cl4	1.8561	2.4065	3.1486		3.0340
Cl5	1.8561	2.4065	3.1486	3.0340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	109.987	H2	C1	Cl4	105.560
H2	C1	Cl5	105.560	Br3	C1	Cl4	112.804
Br3	C1	Cl5	112.804	Cl4	C1	Cl5	109.630

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

using model chemistry: TPSSh/STO-3G

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	-0.051
2	H	0.145
3	Br	0.106
4	Cl	-0.100
5	Cl	-0.100

	x	y	z	Total
	-0.480	1.817	0.000	1.879
CHELPG
AIM
ESP

	x	y	z
x	2.220	1.529	0.000
y	1.529	3.665	0.000
z	0.000	0.000	3.885

<r²>	244.405
(<r²>)^1/2	15.633

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

using model chemistry: TPSSh/STO-3G

States and conformations

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