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	hartrees
Energy at 0K	-26.623395
Energy at 298.15K	-26.625789
HF Energy	-26.623395
Nuclear repulsion energy	31.631057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3646	3646	23.41
2	A	1293	1293	0.08
3	A	949	949	5.59
4	A	755	755	110.82
5	A	530	530	0.01
6	B	3645	3645	113.60
7	B	2239	2239	713.65
8	B	948	948	439.34
9	B	530	530	92.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.017
N2	0.000	1.237	-0.083
N3	0.000	-1.237	-0.083
H4	0.644	1.740	0.527
H5	-0.644	-1.740	0.527

	C1	N2	N3	H4	H5
C1		1.2415	1.2415	1.9240	1.9240
N2	1.2415		2.4749	1.0196	3.1067
N3	1.2415	2.4749		3.1067	1.0196
H4	1.9240	1.0196	3.1067		3.7105
H5	1.9240	3.1067	1.0196	3.7105

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	116.279		C1	N3	H5	116.279
N2	C1	N3	170.733

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: wB97X-D/CEP-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	-0.517
2	N	-0.068
3	N	-0.068
4	H	0.327
5	H	0.327

	x	y	z	Total
	0.000	0.000	2.344	2.344
CHELPG
AIM
ESP

	x	y	z
x	2.169	0.289	0.000
y	0.289	6.092	0.000
z	0.000	0.000	2.137

<r²>	33.288
(<r²>)^1/2	5.770