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	hartrees
Energy at 0K	-975.263492
Energy at 298.15K	-975.263773
HF Energy	-975.263492
Nuclear repulsion energy	133.515256

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'	3302	3282	22.29	62.57	0.16	0.27
2	A'	1013	1007	34.68	2.62	0.30	0.47
3	A'	609	605	0.18	19.49	0.08	0.15
4	A'	268	267	0.07	11.29	0.34	0.51
5	A"	1247	1239	2.26	1.21	0.75	0.86
6	A"	584	581	102.26	4.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.024	0.828	0.000
H2	-0.968	1.136	0.000
Cl3	0.024	-0.204	1.474
Cl4	0.024	-0.204	-1.474

	N1	H2	Cl3	Cl4
N1		1.0385	1.7993	1.7993
H2	1.0385		2.2254	2.2254
Cl3	1.7993	2.2254		2.9486
Cl4	1.7993	2.2254	2.9486

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	N1	Cl3	99.809		H2	N1	Cl4	99.809
Cl3	N1	Cl4	110.051

All results from a given calculation for NHCl₂ (dichloroamine)

using model chemistry: PBEPBE/aug-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	-0.611
2	H	0.203
3	Cl	0.204
4	Cl	0.204

	x	y	z	Total
	-1.262	0.513	0.000	1.362
CHELPG
AIM
ESP

	x	y	z
x	4.755	-0.102	0.000
y	-0.102	5.409	0.000
z	0.000	0.000	9.064

<r²>	101.706
(<r²>)^1/2	10.085

All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for NHCl₂ (dichloroamine)