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	hartrees
Energy at 0K	-148.650938
Energy at 298.15K	-148.653298
HF Energy	-148.494332
Nuclear repulsion energy	59.756391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3643	3470	25.41
2	A	1272	1211	0.02
3	A	900	857	8.41
4	A	727	692	114.57
5	A	529	504	0.14
6	B	3642	3469	145.45
7	B	2211	2106	638.23
8	B	894	851	476.38
9	B	521	496	76.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.030
N2	0.000	1.227	-0.084
N3	0.000	-1.227	-0.084
H4	0.617	1.779	0.498
H5	-0.617	-1.779	0.498

	C1	N2	N3	H4	H5
C1		1.2319	1.2319	1.9404	1.9404
N2	1.2319		2.4531	1.0124	3.1233
N3	1.2319	2.4531		3.1233	1.0124
H4	1.9404	1.0124	3.1233		3.7665
H5	1.9404	3.1233	1.0124	3.7665

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.355		C1	N3	H5	119.355
N2	C1	N3	169.316

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B2PLYP/6-31+G**

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	0.498
2	N	-0.555
3	N	-0.555
4	H	0.306
5	H	0.306

	x	y	z	Total
	0.000	0.000	2.283	2.283
CHELPG
AIM
ESP

	x	y	z
x	2.438	0.173	0.000
y	0.173	6.984	0.000
z	0.000	0.000	2.431

<r²>	39.542
(<r²>)^1/2	6.288