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	hartrees
Energy at 0K	-148.808190
Energy at 298.15K	-148.810518
HF Energy	-148.808190
Nuclear repulsion energy	59.719282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3486	3477	17.97
2	A	1244	1241	0.00
3	A	867	865	9.05
4	A	691	690	107.54
5	A	519	518	0.35
6	B	3485	3476	100.32
7	B	2162	2157	543.87
8	B	867	865	429.60
9	B	521	520	68.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.028
N2	0.000	1.226	-0.082
N3	0.000	-1.226	-0.082
H4	0.615	1.799	0.493
H5	-0.615	-1.799	0.493

	C1	N2	N3	H4	H5
C1		1.2304	1.2304	1.9575	1.9575
N2	1.2304		2.4511	1.0188	3.1397
N3	1.2304	2.4511		3.1397	1.0188
H4	1.9575	1.0188	3.1397		3.8029
H5	1.9575	3.1397	1.0188	3.8029

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	120.693		C1	N3	H5	120.693
N2	C1	N3	169.772

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: BLYP/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	0.235
2	N	-0.345
3	N	-0.345
4	H	0.227
5	H	0.227

	x	y	z	Total
	0.000	0.000	2.145	2.145
CHELPG
AIM
ESP

	x	y	z
x	2.363	0.292	0.000
y	0.292	6.755	0.000
z	0.000	0.000	2.343

<r²>	39.506
(<r²>)^1/2	6.285