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	hartrees
Energy at 0K	-148.734956
Energy at 298.15K	-148.737357
HF Energy	-148.734956
Nuclear repulsion energy	59.870703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3577	3452	27.26
2	A	1291	1246	0.05
3	A	944	911	7.73
4	A	744	718	88.32
5	A	526	507	0.14
6	B	3577	3452	101.40
7	B	2252	2173	543.53
8	B	941	908	385.19
9	B	529	511	67.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.018
N2	0.000	1.225	-0.082
N3	0.000	-1.225	-0.082
H4	0.640	1.739	0.523
H5	-0.640	-1.739	0.523

	C1	N2	N3	H4	H5
C1		1.2288	1.2288	1.9206	1.9206
N2	1.2288		2.4494	1.0198	3.0918
N3	1.2288	2.4494		3.0918	1.0198
H4	1.9206	1.0198	3.0918		3.7061
H5	1.9206	3.0918	1.0198	3.7061

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	117.023		C1	N3	H5	117.023
N2	C1	N3	170.644

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B3PW91/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	-0.226
3	N	-0.226
4	H	0.145
5	H	0.145

	x	y	z	Total
	0.000	0.000	2.065	2.065
CHELPG
AIM
ESP

	x	y	z
x	1.948	0.405	0.000
y	0.405	5.783	0.000
z	0.000	0.000	1.914

<r²>	38.755
(<r²>)^1/2	6.225