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	hartrees
Energy at 0K	-148.818559
Energy at 298.15K	-148.820914
HF Energy	-148.818559
Nuclear repulsion energy	59.749206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3487	3487	18.03
2	A	1240	1240	0.01
3	A	909	909	10.23
4	A	698	698	87.97
5	A	523	523	0.36
6	B	3486	3486	95.13
7	B	2151	2151	534.40
8	B	906	906	415.18
9	B	527	527	59.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.026
N2	0.000	1.226	-0.083
N3	0.000	-1.226	-0.083
H4	0.619	1.786	0.500
H5	-0.619	-1.786	0.500

	C1	N2	N3	H4	H5
C1		1.2304	1.2304	1.9488	1.9488
N2	1.2304		2.4511	1.0181	3.1294
N3	1.2304	2.4511		3.1294	1.0181
H4	1.9488	1.0181	3.1294		3.7810
H5	1.9488	3.1294	1.0181	3.7810

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.859		C1	N3	H5	119.859
N2	C1	N3	169.818

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: BLYP/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	0.072
2	N	-0.212
3	N	-0.212
4	H	0.176
5	H	0.176

	x	y	z	Total
	0.000	0.000	1.951	1.951
CHELPG
AIM
ESP

	x	y	z
x	2.700	0.313	0.000
y	0.313	6.716	0.000
z	0.000	0.000	2.679

<r²>	39.393
(<r²>)^1/2	6.276