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	hartrees
Energy at 0K	-971.134877
Energy at 298.15K	-971.135019
HF Energy	-971.134877
Nuclear repulsion energy	128.255200

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'	3021	3002	4.57	89.14	0.23	0.37
2	A'	1037	1031	38.09	9.60	0.71	0.83
3	A'	543	540	4.31	19.62	0.09	0.16
4	A'	240	238	0.04	15.49	0.42	0.59
5	A"	1247	1239	1.43	4.55	0.75	0.86
6	A"	507	504	139.05	7.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.024	0.872	0.000
H2	-0.999	1.159	0.000
Cl3	0.024	-0.214	1.533
Cl4	0.024	-0.214	-1.533

	N1	H2	Cl3	Cl4
N1		1.0626	1.8784	1.8784
H2	1.0626		2.2980	2.2980
Cl3	1.8784	2.2980		3.0653
Cl4	1.8784	2.2980	3.0653

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	Cl3	98.986		H2	N1	Cl4	98.986
Cl3	N1	Cl4	109.355

All results from a given calculation for NHCl₂ (dichloroamine)

using model chemistry: BLYP/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	N	-0.375
2	H	0.326
3	Cl	0.025
4	Cl	0.025

	x	y	z	Total
	-1.689	0.539	0.000	1.773
CHELPG
AIM
ESP

	x	y	z
x	2.412	-0.348	0.000
y	-0.348	3.259	0.000
z	0.000	0.000	7.626

<r²>	108.345
(<r²>)^1/2	10.409

All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for NHCl₂ (dichloroamine)