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	hartrees
Energy at 0K	-26.571870
Energy at 298.15K	-26.574113
HF Energy	-26.571870
Nuclear repulsion energy	31.616643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3700	3700	11.43
2	A	1272	1272	0.04
3	A	718	718	14.12
4	A	649	649	225.89
5	A	538	538	0.65
6	B	3702	3702	232.15
7	B	2229	2229	703.16
8	B	719	719	666.93
9	B	542	542	109.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.036
N2	0.000	1.230	-0.075
N3	0.000	-1.230	-0.075
H4	0.554	1.915	0.417
H5	-0.554	-1.915	0.417

	C1	N2	N3	H4	H5
C1		1.2349	1.2349	2.0298	2.0298
N2	1.2349		2.4600	1.0093	3.2312
N3	1.2349	2.4600		3.2312	1.0093
H4	2.0298	1.0093	3.2312		3.9872
H5	2.0298	3.2312	1.0093	3.9872

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	129.222		C1	N3	H5	129.222
N2	C1	N3	169.747

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: wB97X-D/CEP-121G

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	-0.295
2	N	-0.175
3	N	-0.175
4	H	0.322
5	H	0.322

	x	y	z	Total
	0.000	0.000	2.463	2.463
CHELPG
AIM
ESP

	x	y	z
x	1.870	0.173	0.000
y	0.173	6.593	0.000
z	0.000	0.000	1.842

<r²>	33.790
(<r²>)^1/2	5.813