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	hartrees
Energy at 0K	-148.753555
Energy at 298.15K	-148.755973
HF Energy	-148.753555
Nuclear repulsion energy	60.331783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3630	3630	25.81
2	A	1314	1314	0.15
3	A	921	921	10.65
4	A	763	763	121.41
5	A	542	542	0.53
6	B	3628	3628	132.29
7	B	2270	2270	697.67
8	B	924	924	474.67
9	B	547	547	101.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.009
N2	0.000	1.215	-0.077
N3	0.000	-1.215	-0.077
H4	0.627	1.751	0.509
H5	-0.627	-1.751	0.509

	C1	N2	N3	H4	H5
C1		1.2178	1.2178	1.9259	1.9259
N2	1.2178		2.4296	1.0120	3.0875
N3	1.2178	2.4296		3.0875	1.0120
H4	1.9259	1.0120	3.0875		3.7199
H5	1.9259	3.0875	1.0120	3.7199

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.183		C1	N3	H5	119.183
N2	C1	N3	171.877

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: M06-2X/6-311G*

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	0.581
2	N	-0.639
3	N	-0.639
4	H	0.348
5	H	0.348

	x	y	z	Total
	0.000	0.000	2.314	2.314
CHELPG
AIM
ESP

	x	y	z
x	1.965	0.337	0.000
y	0.337	5.948	0.000
z	0.000	0.000	1.924

<r²>	38.673
(<r²>)^1/2	6.219