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	hartrees
Energy at 0K	-148.723113
Energy at 298.15K	-148.725344
HF Energy	-148.723113
Nuclear repulsion energy	59.664003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3667	3527	13.70
2	A	1291	1242	0.00
3	A	772	743	21.76
4	A	656	631	180.23
5	A	511	491	0.00
6	B	3667	3528	174.25
7	B	2276	2190	513.22
8	B	776	747	608.82
9	B	509	490	55.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.036
N2	0.000	1.224	-0.076
N3	0.000	-1.224	-0.076
H4	0.559	1.903	0.421
H5	-0.559	-1.903	0.421

	C1	N2	N3	H4	H5
C1		1.2294	1.2294	2.0202	2.0202
N2	1.2294		2.4487	1.0096	3.2153
N3	1.2294	2.4487		3.2153	1.0096
H4	2.0202	1.0096	3.2153		3.9665
H5	2.0202	3.2153	1.0096	3.9665

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	128.654		C1	N3	H5	128.654
N2	C1	N3	169.583

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B3LYP/6-31G

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	0.396
2	N	-0.521
3	N	-0.521
4	H	0.323
5	H	0.323

	x	y	z	Total
	0.000	0.000	2.321	2.321
CHELPG
AIM
ESP

	x	y	z
x	1.482	0.302	0.000
y	0.302	6.190	0.000
z	0.000	0.000	1.461

<r²>	39.475
(<r²>)^1/2	6.283