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	hartrees
Energy at 0K	-147.860339
Energy at 298.15K	-147.862640
HF Energy	-147.860339
Nuclear repulsion energy	59.510060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3473	3473	12.31
2	A	1254	1254	0.31
3	A	827	827	11.73
4	A	664	664	137.43
5	A	528	528	0.44
6	B	3476	3476	91.07
7	B	2240	2240	325.38
8	B	827	827	531.89
9	B	540	540	63.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.029
N2	0.000	1.228	-0.077
N3	0.000	-1.228	-0.077
H4	0.597	1.864	0.455
H5	-0.597	-1.864	0.455

	C1	N2	N3	H4	H5
C1		1.2322	1.2322	2.0028	2.0028
N2	1.2322		2.4551	1.0222	3.1931
N3	1.2322	2.4551		3.1931	1.0222
H4	2.0028	1.0222	3.1931		3.9138
H5	2.0028	3.1931	1.0222	3.9138

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	125.090		C1	N3	H5	125.090
N2	C1	N3	170.077

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B97D3/3-21G*

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	0.739
2	N	-0.681
3	N	-0.681
4	H	0.312
5	H	0.312

	x	y	z	Total
	0.000	0.000	2.212	2.212
CHELPG
AIM
ESP

	x	y	z
x	1.339	0.401	0.000
y	0.401	5.645	0.000
z	0.000	0.000	1.288

<r²>	39.271
(<r²>)^1/2	6.267