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	hartrees
Energy at 0K	-148.749213
Energy at 298.15K	-148.751556
HF Energy	-148.749213
Nuclear repulsion energy	59.957948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3537	3486	19.56
2	A	1259	1241	0.00
3	A	876	863	8.36
4	A	696	686	107.63
5	A	524	516	0.25
6	B	3537	3486	104.24
7	B	2196	2164	559.25
8	B	876	864	417.64
9	B	526	518	72.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.026
N2	0.000	1.221	-0.082
N3	0.000	-1.221	-0.082
H4	0.616	1.783	0.495
H5	-0.616	-1.783	0.495

	C1	N2	N3	H4	H5
C1		1.2261	1.2261	1.9437	1.9437
N2	1.2261		2.4427	1.0140	3.1203
N3	1.2261	2.4427		3.1203	1.0140
H4	1.9437	1.0140	3.1203		3.7722
H5	1.9437	3.1203	1.0140	3.7722

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	120.093		C1	N3	H5	120.093
N2	C1	N3	169.941

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B97D3/TZVP

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	0.216
2	N	-0.337
3	N	-0.337
4	H	0.230
5	H	0.230

	x	y	z	Total
	0.000	0.000	2.152	2.152
CHELPG
AIM
ESP

	x	y	z
x	2.315	0.272	0.000
y	0.272	6.636	0.000
z	0.000	0.000	2.297

<r²>	39.105
(<r²>)^1/2	6.253