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	hartrees
Energy at 0K	-1435.304126
Energy at 298.15K	-1435.305173
HF Energy	-1435.304126
Nuclear repulsion energy	263.356724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	572	554	0.01
2	A₁	341	330	0.32
3	E	584	565	111.12
3	E	584	565	111.16
4	E	244	236	2.15
4	E	244	236	2.15

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.592
Cl2	0.000	1.671	-0.081
Cl3	1.447	-0.836	-0.081
Cl4	-1.447	-0.836	-0.081

	N1	Cl2	Cl3	Cl4
N1		1.8018	1.8018	1.8018
Cl2	1.8018		2.8945	2.8945
Cl3	1.8018	2.8945		2.8945
Cl4	1.8018	2.8945	2.8945

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	N1	Cl3	106.879		Cl2	N1	Cl4	106.879
Cl3	N1	Cl4	106.879

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

using model chemistry: TPSSh/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	-0.658
2	Cl	0.219
3	Cl	0.219
4	Cl	0.219

	x	y	z	Total
	0.000	0.000	-0.319	0.319
CHELPG
AIM
ESP

	x	y	z
x	10.044	0.000	0.000
y	0.000	10.042	0.001
z	0.000	0.001	5.964

<r²>	171.568
(<r²>)^1/2	13.098

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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