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	hartrees
Energy at 0K	-148.757060
Energy at 298.15K	-148.759424
HF Energy	-148.757060
Nuclear repulsion energy	59.971559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3530	3530	17.97
2	A	1252	1252	0.03
3	A	917	917	10.66
4	A	698	698	83.08
5	A	529	529	0.38
6	B	3529	3529	106.61
7	B	2175	2175	588.70
8	B	913	913	406.10
9	B	532	532	62.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.027
N2	0.000	1.221	-0.083
N3	0.000	-1.221	-0.083
H4	0.617	1.774	0.501
H5	-0.617	-1.774	0.501

	C1	N2	N3	H4	H5
C1		1.2263	1.2263	1.9369	1.9369
N2	1.2263		2.4428	1.0135	3.1132
N3	1.2263	2.4428		3.1132	1.0135
H4	1.9369	1.0135	3.1132		3.7559
H5	1.9369	3.1132	1.0135	3.7559

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.410		C1	N3	H5	119.410
N2	C1	N3	169.730

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B97D3/daug-cc-pVTZ

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	0.237
2	N	-0.568
3	N	-0.568
4	H	0.450
5	H	0.450

	x	y	z	Total
	0.000	0.000	1.884	1.884
CHELPG
AIM
ESP

	x	y	z
x	3.268	0.256	0.000
y	0.256	7.030	0.000
z	0.000	0.000	3.244

<r²>	39.124
(<r²>)^1/2	6.255