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	hartrees
Energy at 0K	-148.692358
Energy at 298.15K	-148.694559
HF Energy	-148.692358
Nuclear repulsion energy	59.067943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3521	3494	7.20
2	A	1235	1225	0.07
3	A	797	791	16.52
4	A	648	643	144.55
5	A	485	482	0.04
6	B	3524	3497	94.47
7	B	2189	2172	396.14
8	B	796	790	546.60
9	B	486	483	43.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.048
N2	0.000	1.236	-0.083
N3	0.000	-1.236	-0.083
H4	0.577	1.902	0.433
H5	-0.577	-1.902	0.433

	C1	N2	N3	H4	H5
C1		1.2431	1.2431	2.0241	2.0241
N2	1.2431		2.4724	1.0203	3.2319
N3	1.2431	2.4724		3.2319	1.0203
H4	2.0241	1.0203	3.2319		3.9746
H5	2.0241	3.2319	1.0203	3.9746

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	126.547		C1	N3	H5	126.547
N2	C1	N3	167.909

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: BLYP/6-31G

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	0.342
2	N	-0.471
3	N	-0.471
4	H	0.300
5	H	0.300

	x	y	z	Total
	0.000	0.000	2.243	2.243
CHELPG
AIM
ESP

	x	y	z
x	1.556	0.369	0.000
y	0.369	6.338	0.000
z	0.000	0.000	1.547

<r²>	39.968
(<r²>)^1/2	6.322