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	hartrees
Energy at 0K	-148.623350
Energy at 298.15K	-148.625699
HF Energy	-148.623350
Nuclear repulsion energy	59.361309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3468	3448	19.48
2	A	1248	1240	0.00
3	A	925	919	5.52
4	A	720	716	79.50
5	A	505	502	0.42
6	B	3470	3449	66.92
7	B	2191	2178	433.56
8	B	921	915	355.56
9	B	510	507	57.64

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		2.4685	1.0284	3.1197
N3	1.2397	2.4685		3.1197	1.0284
H4	1.9349	1.0284	3.1197		3.7430
H5	1.9349	3.1197	1.0284	3.7430

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	116.794		C1	N3	H5	116.794
N2	C1	N3	169.237

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBEPBEultrafine/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	1.969	1.969
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