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	hartrees
Energy at 0K	-148.736461
Energy at 298.15K	-148.738853
HF Energy	-148.736461
Nuclear repulsion energy	60.053813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3633	3445	23.70
2	A	1311	1243	0.11
3	A	934	886	11.02
4	A	752	713	112.05
5	A	532	505	0.01
6	B	3632	3444	102.73
7	B	2278	2160	570.41
8	B	933	885	462.49
9	B	533	505	75.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
N2	0.000	1.221	-0.081
N3	0.000	-1.221	-0.081
H4	0.626	1.759	0.505
H5	-0.626	-1.759	0.505

	C1	N2	N3	H4	H5
C1		1.2249	1.2249	1.9289	1.9289
N2	1.2249		2.4415	1.0121	3.1004
N3	1.2249	2.4415		3.1004	1.0121
H4	1.9289	1.0121	3.1004		3.7338
H5	1.9289	3.1004	1.0121	3.7338

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.839		C1	N3	H5	118.839
N2	C1	N3	170.604

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: mPW1PW91/6-31G*

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	0.625
2	N	-0.676
3	N	-0.676
4	H	0.363
5	H	0.363

	x	y	z	Total
	0.000	0.000	2.242	2.242
CHELPG
AIM
ESP

	x	y	z
x	1.795	0.372	0.000
y	0.372	5.857	0.000
z	0.000	0.000	1.765

<r²>	38.715
(<r²>)^1/2	6.222