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	hartrees
Energy at 0K	-148.686672
Energy at 298.15K	-148.689066
HF Energy	-148.525147
Nuclear repulsion energy	60.035083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3616	3616	26.54
2	A	1268	1268	0.01
3	A	925	925	8.03
4	A	737	737	100.57
5	A	530	530	0.20
6	B	3615	3615	116.51
7	B	2224	2224	534.80
8	B	919	919	446.41
9	B	534	534	79.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
N2	0.000	1.221	-0.081
N3	0.000	-1.221	-0.081
H4	0.627	1.754	0.508
H5	-0.627	-1.754	0.508

	C1	N2	N3	H4	H5
C1		1.2257	1.2257	1.9252	1.9252
N2	1.2257		2.4429	1.0118	3.0972
N3	1.2257	2.4429		3.0972	1.0118
H4	1.9252	1.0118	3.0972		3.7248
H5	1.9252	3.0972	1.0118	3.7248

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.423		C1	N3	H5	118.423
N2	C1	N3	170.480

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B2PLYP/6-311G**

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	0.392
2	N	-0.420
3	N	-0.420
4	H	0.225
5	H	0.225

	x	y	z	Total
	0.000	0.000	2.144	2.144
CHELPG
AIM
ESP

	x	y	z
x	2.036	0.343	0.000
y	0.343	6.102	0.000
z	0.000	0.000	2.014

<r²>	38.903
(<r²>)^1/2	6.237