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	hartrees
Energy at 0K	-1435.437043
Energy at 298.15K	-1435.438265
HF Energy	-1435.437043
Nuclear repulsion energy	270.950335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	558	558	0.02
2	A₁	365	365	0.20
3	E	692	692	71.96
3	E	692	692	71.93
4	E	264	264	0.42
4	E	264	264	0.42

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.545
Cl2	0.000	1.629	-0.075
Cl3	1.411	-0.815	-0.075
Cl4	-1.411	-0.815	-0.075

	N1	Cl2	Cl3	Cl4
N1		1.7433	1.7433	1.7433
Cl2	1.7433		2.8219	2.8219
Cl3	1.7433	2.8219		2.8219
Cl4	1.7433	2.8219	2.8219

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	N1	Cl3	108.066		Cl2	N1	Cl4	108.066
Cl3	N1	Cl4	108.066

All results from a given calculation for NCl₃ (nitrogen trichloride)

using model chemistry: B1B95/Def2TZVPP

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	-0.014
2	Cl	0.005
3	Cl	0.005
4	Cl	0.005

	x	y	z	Total
	0.000	0.000	-0.472	0.472
CHELPG
AIM
ESP

<r²>	163.745
(<r²>)^1/2	12.796

All results from a given calculation for NCl3 (nitrogen trichloride)

using model chemistry: B1B95/Def2TZVPP

States and conformations

All results from a given calculation for NCl₃ (nitrogen trichloride)