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	hartrees
Energy at 0K	-148.623349
Energy at 298.15K	-148.625698
HF Energy	-148.623349
Nuclear repulsion energy	59.361140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3467	3447	19.50
2	A	1248	1240	0.00
3	A	925	920	5.49
4	A	720	716	79.44
5	A	505	502	0.42
6	B	3468	3448	66.88
7	B	2191	2178	433.56
8	B	921	915	355.65
9	B	510	507	57.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.029
N2	0.000	1.234	-0.087
N3	0.000	-1.234	-0.087
H4	0.644	1.757	0.521
H5	-0.644	-1.757	0.521

	C1	N2	N3	H4	H5
C1		1.2397	1.2397	1.9349	1.9349
N2	1.2397		2.4686	1.0284	3.1196
N3	1.2397	2.4686		3.1196	1.0284
H4	1.9349	1.0284	3.1196		3.7426
H5	1.9349	3.1196	1.0284	3.7426

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	116.787		C1	N3	H5	116.787
N2	C1	N3	169.256

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBEPBE/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	0.104
2	N	-0.184
3	N	-0.184
4	H	0.132
5	H	0.132

	x	y	z	Total
	0.000	0.000	1.970	1.970
CHELPG
AIM
ESP

	x	y	z
x	2.001	0.446	0.000
y	0.446	5.959	0.000
z	0.000	0.000	1.970

<r²>	39.220
(<r²>)^1/2	6.263