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	hartrees
Energy at 0K	-148.828603
Energy at 298.15K	-148.831006
HF Energy	-148.828603
Nuclear repulsion energy	60.033654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3568	3568	23.13
2	A	1273	1273	0.03
3	A	934	934	7.04
4	A	741	741	98.40
5	A	532	532	0.12
6	B	3568	3568	93.40
7	B	2224	2224	546.06
8	B	929	929	423.28
9	B	534	534	73.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.023
N2	0.000	1.221	-0.082
N3	0.000	-1.221	-0.082
H4	0.627	1.756	0.508
H5	-0.627	-1.756	0.508

	C1	N2	N3	H4	H5
C1		1.2252	1.2252	1.9268	1.9268
N2	1.2252		2.4413	1.0144	3.0989
N3	1.2252	2.4413		3.0989	1.0144
H4	1.9268	1.0144	3.0989		3.7295
H5	1.9268	3.0989	1.0144	3.7295

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.412		C1	N3	H5	118.412
N2	C1	N3	170.129

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: TPSSh/6-311G**

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	0.456
2	N	-0.457
3	N	-0.457
4	H	0.228
5	H	0.228

	x	y	z	Total
	0.000	0.000	2.128	2.128
CHELPG
AIM
ESP

	x	y	z
x	2.063	0.359	0.000
y	0.359	6.050	0.000
z	0.000	0.000	2.041

<r²>	38.803
(<r²>)^1/2	6.229