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	hartrees
Energy at 0K	-148.640773
Energy at 298.15K	-148.643124
HF Energy	-148.640773
Nuclear repulsion energy	59.417311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3499	3478	17.72
2	A	1244	1237	0.02
3	A	908	902	8.60
4	A	699	694	81.92
5	A	515	512	0.41
6	B	3499	3477	102.88
7	B	2169	2156	559.32
8	B	907	901	379.80
9	B	519	516	60.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.031
N2	0.000	1.233	-0.086
N3	0.000	-1.233	-0.086
H4	0.628	1.778	0.511
H5	-0.628	-1.778	0.511

	C1	N2	N3	H4	H5
C1		1.2384	1.2384	1.9455	1.9455
N2	1.2384		2.4657	1.0237	3.1327
N3	1.2384	2.4657		3.1327	1.0237
H4	1.9455	1.0237	3.1327		3.7706
H5	1.9455	3.1327	1.0237	3.7706

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.338		C1	N3	H5	118.338
N2	C1	N3	169.181

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.172
2	N	-0.083
3	N	-0.083
4	H	-0.003
5	H	-0.003

	x	y	z	Total
	0.000	0.000	1.914	1.914
CHELPG
AIM
ESP

	x	y	z
x	3.217	0.288	0.000
y	0.288	7.155	0.000
z	0.000	0.000	3.191

<r²>	39.728
(<r²>)^1/2	6.303