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	hartrees
Energy at 0K	-148.792957
Energy at 298.15K	-148.795373
HF Energy	-148.792957
Nuclear repulsion energy	60.436149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3655	3491	28.60
2	A	1307	1249	0.02
3	A	920	879	13.08
4	A	733	700	97.30
5	A	549	524	0.27
6	B	3652	3488	158.76
7	B	2252	2151	733.43
8	B	920	879	441.14
9	B	553	528	87.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.011
N2	0.000	1.213	-0.077
N3	0.000	-1.213	-0.077
H4	0.620	1.751	0.508
H5	-0.620	-1.751	0.508

	C1	N2	N3	H4	H5
C1		1.2161	1.2161	1.9227	1.9227
N2	1.2161		2.4258	1.0082	3.0840
N3	1.2161	2.4258		3.0840	1.0082
H4	1.9227	1.0082	3.0840		3.7151
H5	1.9227	3.0840	1.0082	3.7151

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.336		C1	N3	H5	119.336
N2	C1	N3	171.640

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: wB97X-D/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	C	0.179
2	N	-0.260
3	N	-0.260
4	H	0.170
5	H	0.170

	x	y	z	Total
	0.000	0.000	2.058	2.058
CHELPG
AIM
ESP

	x	y	z
x	2.590	0.254	0.000
y	0.254	6.413	0.000
z	0.000	0.000	2.564

<r²>	38.582
(<r²>)^1/2	6.211