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	hartrees
Energy at 0K	-148.687596
Energy at 298.15K	-148.689795
HF Energy	-148.687596
Nuclear repulsion energy	59.567831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3776	3776	18.65
2	A	1299	1299	0.00
3	A	700	700	11.85
4	A	640	640	230.50
5	A	535	535	2.39
6	B	3776	3776	278.11
7	B	2292	2292	723.63
8	B	698	698	640.68
9	B	544	544	116.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.033
N2	0.000	1.226	-0.072
N3	0.000	-1.226	-0.072
H4	0.539	1.930	0.407
H5	-0.539	-1.930	0.407

	C1	N2	N3	H4	H5
C1		1.2310	1.2310	2.0386	2.0386
N2	1.2310		2.4529	1.0077	3.2380
N3	1.2310	2.4529		3.2380	1.0077
H4	2.0386	1.0077	3.2380		4.0082
H5	2.0386	3.2380	1.0077	4.0082

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	130.914		C1	N3	H5	130.914
N2	C1	N3	170.147

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: wB97X-D/SDD

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	0.149
2	N	-0.399
3	N	-0.399
4	H	0.324
5	H	0.324

	x	y	z	Total
	0.000	0.000	2.371	2.371
CHELPG
AIM
ESP

	x	y	z
x	1.690	0.172	0.000
y	0.172	6.527	0.000
z	0.000	0.000	1.669

<r²>	39.728
(<r²>)^1/2	6.303