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	hartrees
Energy at 0K	-148.813660
Energy at 298.15K	-148.816064
HF Energy	-148.813660
Nuclear repulsion energy	59.708664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3547	3431	16.88
2	A	1264	1223	0.01
3	A	949	918	7.76
4	A	734	710	84.21
5	A	528	510	0.19
6	B	3546	3430	100.98
7	B	2194	2122	609.29
8	B	942	912	404.62
9	B	531	514	65.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.027
N2	0.000	1.227	-0.085
N3	0.000	-1.227	-0.085
H4	0.629	1.760	0.514
H5	-0.629	-1.760	0.514

	C1	N2	N3	H4	H5
C1		1.2326	1.2326	1.9312	1.9312
N2	1.2326		2.4550	1.0187	3.1110
N3	1.2326	2.4550		3.1110	1.0187
H4	1.9312	1.0187	3.1110		3.7375
H5	1.9312	3.1110	1.0187	3.7375

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	117.830		C1	N3	H5	117.830
N2	C1	N3	169.563

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: TPSSh/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	0.194
2	N	-0.136
3	N	-0.136
4	H	0.039
5	H	0.039

	x	y	z	Total
	0.000	0.000	1.962	1.962
CHELPG
AIM
ESP

	x	y	z
x	3.135	0.288	0.000
y	0.288	6.954	0.000
z	0.000	0.000	3.107

<r²>	39.365
(<r²>)^1/2	6.274