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	hartrees
Energy at 0K	-3530.667998
Energy at 298.15K
HF Energy	-3530.667998
Nuclear repulsion energy	392.081940

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'	3213	3082	0.28	72.07	0.29	0.45
2	A'	1202	1153	41.63	5.94	0.65	0.79
3	A'	702	673	142.08	3.91	0.48	0.65
4	A'	596	571	35.99	9.98	0.05	0.09
5	A'	328	315	0.27	9.38	0.24	0.38
6	A'	219	210	0.01	5.65	0.57	0.72
7	A"	1263	1211	26.03	7.21	0.75	0.86
8	A"	738	708	180.16	2.61	0.75	0.86
9	A"	214	205	0.02	4.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.678	-0.140	0.000
H2	-1.579	0.463	0.000
Br3	0.820	1.115	0.000
Cl4	-0.678	-1.136	1.473
Cl5	-0.678	-1.136	-1.473

	C1	H2	Br3	Cl4	Cl5
C1		1.0845	1.9536	1.7781	1.7781
H2	1.0845		2.4858	2.3536	2.3536
Br3	1.9536	2.4858		3.0787	3.0787
Cl4	1.7781	2.3536	3.0787		2.9452
Cl5	1.7781	2.3536	3.0787	2.9452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	106.265	H2	C1	Cl4	108.155
H2	C1	Cl5	108.155	Br3	C1	Cl4	111.096
Br3	C1	Cl5	111.096	Cl4	C1	Cl5	111.826

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

using model chemistry: TPSSh/6-31G*

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	-0.385
2	H	0.294
3	Br	-0.016
4	Cl	0.054
5	Cl	0.054

	x	y	z	Total
	-0.927	0.739	0.000	1.185
CHELPG
AIM
ESP

	x	y	z
x	5.869	1.806	0.000
y	1.806	7.327	0.000
z	0.000	0.000	7.720

<r²>	236.272
(<r²>)^1/2	15.371

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

using model chemistry: TPSSh/6-31G*

States and conformations

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