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	hartrees
Energy at 0K	-147.774322
Energy at 298.15K	-147.776634
HF Energy	-147.774322
Nuclear repulsion energy	60.033347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3619	3475	22.12
2	A	1319	1267	0.05
3	A	777	746	18.04
4	A	671	644	170.21
5	A	549	527	3.34
6	B	3619	3475	182.71
7	B	2338	2246	438.29
8	B	785	754	577.79
9	B	559	537	98.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
N2	0.000	1.216	-0.071
N3	0.000	-1.216	-0.071
H4	0.574	1.878	0.440
H5	-0.574	-1.878	0.440

	C1	N2	N3	H4	H5
C1		1.2197	1.2197	2.0081	2.0081
N2	1.2197		2.4326	1.0137	3.1882
N3	1.2197	2.4326		3.1882	1.0137
H4	2.0081	1.0137	3.1882		3.9273
H5	2.0081	3.1882	1.0137	3.9273

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	127.847		C1	N3	H5	127.847
N2	C1	N3	171.489

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBE1PBE/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	0.794
2	N	-0.731
3	N	-0.731
4	H	0.334
5	H	0.334

	x	y	z	Total
	0.000	0.000	2.289	2.289
CHELPG
AIM
ESP

	x	y	z
x	1.262	0.345	0.000
y	0.345	5.555	0.000
z	0.000	0.000	1.209

<r²>	38.889
(<r²>)^1/2	6.236