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	hartrees
Energy at 0K	-148.750490
Energy at 298.15K	-148.752900
HF Energy	-148.750490
Nuclear repulsion energy	59.925048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3599	3599	22.65
2	A	1286	1286	0.00
3	A	934	934	10.55
4	A	725	725	86.38
5	A	537	537	0.23
6	B	3597	3597	133.80
7	B	2228	2228	662.49
8	B	934	934	405.83
9	B	539	539	69.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
N2	0.000	1.223	-0.082
N3	0.000	-1.223	-0.082
H4	0.627	1.755	0.514
H5	-0.627	-1.755	0.514

	C1	N2	N3	H4	H5
C1		1.2276	1.2276	1.9280	1.9280
N2	1.2276		2.4467	1.0156	3.1016
N3	1.2276	2.4467		3.1016	1.0156
H4	1.9280	1.0156	3.1016		3.7274
H5	1.9280	3.1016	1.0156	3.7274

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.211		C1	N3	H5	118.211
N2	C1	N3	170.403

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B3PW91/daug-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	0.163
2	N	-0.045
3	N	-0.045
4	H	-0.036
5	H	-0.036

	x	y	z	Total
	0.000	0.000	1.971	1.971
CHELPG
AIM
ESP

	x	y	z
x	3.170	0.260	0.000
y	0.260	6.868	0.000
z	0.000	0.000	3.146

<r²>	39.151
(<r²>)^1/2	6.257