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	hartrees
Energy at 0K	-1435.085822
Energy at 298.15K	-1435.087039
HF Energy	-1435.085822
Nuclear repulsion energy	268.519951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	547	518	0.05
2	A₁	364	344	0.07
3	E	700	663	67.56
3	E	699	662	67.81
4	E	270	256	0.28
4	E	270	256	0.28

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.542
Cl2	0.000	1.645	-0.074
Cl3	1.425	-0.823	-0.074
Cl4	-1.425	-0.823	-0.074

	N1	Cl2	Cl3	Cl4
N1		1.7569	1.7569	1.7569
Cl2	1.7569		2.8498	2.8498
Cl3	1.7569	2.8498		2.8498
Cl4	1.7569	2.8498	2.8498

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	N1	Cl3	108.391		Cl2	N1	Cl4	108.391
Cl3	N1	Cl4	108.391

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

using model chemistry: M06-2X/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	N	-0.521
2	Cl	0.174
3	Cl	0.174
4	Cl	0.174

	x	y	z	Total
	0.000	0.000	-0.669	0.669
CHELPG
AIM
ESP

	x	y	z
x	7.068	0.000	0.000
y	0.000	7.074	-0.001
z	0.000	-0.001	3.220

<r²>	166.656
(<r²>)^1/2	12.910

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

using model chemistry: M06-2X/6-31G*

States and conformations

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