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	hartrees
Energy at 0K	-148.636882
Energy at 298.15K	-148.639299
HF Energy	-148.636882
Nuclear repulsion energy	59.985125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3621	3482	23.94
2	A	1297	1248	0.00
3	A	934	899	10.31
4	A	731	703	88.55
5	A	540	519	0.20
6	B	3618	3480	143.50
7	B	2244	2158	689.51
8	B	934	898	405.77
9	B	543	523	73.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.018
N2	0.000	1.222	-0.082
N3	0.000	-1.222	-0.082
H4	0.628	1.751	0.516
H5	-0.628	-1.751	0.516

	C1	N2	N3	H4	H5
C1		1.2263	1.2263	1.9253	1.9253
N2	1.2263		2.4445	1.0151	3.0968
N3	1.2263	2.4445		3.0968	1.0151
H4	1.9253	1.0151	3.0968		3.7197
H5	1.9253	3.0968	1.0151	3.7197

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.098		C1	N3	H5	118.098
N2	C1	N3	170.666

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBE1PBE/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	0.227
2	N	-0.146
3	N	-0.146
4	H	0.032
5	H	0.032

	x	y	z	Total
	0.000	0.000	1.995	1.995
CHELPG
AIM
ESP

	x	y	z
x	3.070	0.265	0.000
y	0.265	6.797	0.000
z	0.000	0.000	3.043

<r²>	39.124
(<r²>)^1/2	6.255