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	hartrees
Energy at 0K	-148.695569
Energy at 298.15K	-148.697914
HF Energy	-148.695569
Nuclear repulsion energy	59.602470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3533	3533	15.77
2	A	1256	1256	0.01
3	A	926	926	8.10
4	A	720	720	95.07
5	A	509	509	0.01
6	B	3535	3535	64.23
7	B	2201	2201	451.52
8	B	922	922	407.11
9	B	510	510	60.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.030
N2	0.000	1.230	-0.085
N3	0.000	-1.230	-0.085
H4	0.631	1.765	0.507
H5	-0.631	-1.765	0.507

	C1	N2	N3	H4	H5
C1		1.2354	1.2354	1.9345	1.9345
N2	1.2354		2.4601	1.0175	3.1179
N3	1.2354	2.4601		3.1179	1.0175
H4	1.9345	1.0175	3.1179		3.7493
H5	1.9345	3.1179	1.0175	3.7493

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.013		C1	N3	H5	118.013
N2	C1	N3	169.326

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B97D3/6-31G**

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	0.596
2	N	-0.577
3	N	-0.577
4	H	0.279
5	H	0.279

	x	y	z	Total
	0.000	0.000	2.102	2.102
CHELPG
AIM
ESP

	x	y	z
x	1.870	0.421	0.000
y	0.421	6.019	0.000
z	0.000	0.000	1.851

<r²>	39.064
(<r²>)^1/2	6.250