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	hartrees
Energy at 0K	-148.673370
Energy at 298.15K	-148.675721
HF Energy	-148.673370
Nuclear repulsion energy	59.818232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3521	3521	21.14
2	A	1254	1254	0.01
3	A	888	888	10.48
4	A	691	691	85.79
5	A	526	526	0.59
6	B	3520	3520	117.15
7	B	2181	2181	579.55
8	B	887	887	401.01
9	B	530	530	66.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.027
N2	0.000	1.224	-0.083
N3	0.000	-1.224	-0.083
H4	0.618	1.785	0.500
H5	-0.618	-1.785	0.500

	C1	N2	N3	H4	H5
C1		1.2287	1.2287	1.9470	1.9470
N2	1.2287		2.4474	1.0184	3.1261
N3	1.2287	2.4474		3.1261	1.0184
H4	1.9470	1.0184	3.1261		3.7776
H5	1.9470	3.1261	1.0184	3.7776

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.806		C1	N3	H5	119.806
N2	C1	N3	169.670

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	1.303
2	N	-0.854
3	N	-0.854
4	H	0.202
5	H	0.202

	x	y	z	Total
	0.000	0.000	1.910	1.910
CHELPG
AIM
ESP

	x	y	z
x	3.122	0.246	0.000
y	0.246	7.033	0.000
z	0.000	0.000	3.096

<r²>	39.342
(<r²>)^1/2	6.272