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	hartrees
Energy at 0K	-975.712851
Energy at 298.15K	-975.713159
HF Energy	-975.712851
Nuclear repulsion energy	133.919061

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'	3373	3280	20.79	72.19	0.21	0.34
2	A'	1031	1002	35.71	5.25	0.75	0.86
3	A'	613	596	1.30	21.86	0.08	0.15
4	A'	274	267	0.10	12.18	0.43	0.60
5	A"	1281	1245	0.28	2.49	0.75	0.86
6	A"	610	593	101.75	8.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.023	0.824	0.000
H2	-0.962	1.139	0.000
Cl3	0.023	-0.203	1.470
Cl4	0.023	-0.203	-1.470

	N1	H2	Cl3	Cl4
N1		1.0340	1.7935	1.7935
H2	1.0340		2.2208	2.2208
Cl3	1.7935	2.2208		2.9403
Cl4	1.7935	2.2208	2.9403

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	Cl3	100.031		H2	N1	Cl4	100.031
Cl3	N1	Cl4	110.115

All results from a given calculation for NHCl₂ (dichloroamine)

using model chemistry: TPSSh/cc-pVDZ

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	-0.240
2	H	0.198
3	Cl	0.021
4	Cl	0.021

	x	y	z	Total
	-1.512	0.458	0.000	1.580
CHELPG
AIM
ESP

	x	y	z
x	2.416	-0.269	0.000
y	-0.269	3.289	0.000
z	0.000	0.000	6.881

<r²>	100.807
(<r²>)^1/2	10.040

All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: TPSSh/cc-pVDZ

States and conformations

All results from a given calculation for NHCl₂ (dichloroamine)