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	hartrees
Energy at 0K	-148.794669
Energy at 298.15K	-148.797022
HF Energy	-148.794669
Nuclear repulsion energy	59.652850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3477	3463	18.12
2	A	1237	1232	0.00
3	A	911	907	8.01
4	A	707	705	92.96
5	A	517	515	0.28
6	B	3477	3463	72.87
7	B	2165	2157	474.86
8	B	909	905	411.12
9	B	520	518	60.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.026
N2	0.000	1.228	-0.083
N3	0.000	-1.228	-0.083
H4	0.626	1.779	0.504
H5	-0.626	-1.779	0.504

	C1	N2	N3	H4	H5
C1		1.2326	1.2326	1.9459	1.9459
N2	1.2326		2.4555	1.0206	3.1274
N3	1.2326	2.4555		3.1274	1.0206
H4	1.9459	1.0206	3.1274		3.7727
H5	1.9459	3.1274	1.0206	3.7727

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.151		C1	N3	H5	119.151
N2	C1	N3	169.778

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: BLYP/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	0.326
2	N	-0.380
3	N	-0.380
4	H	0.217
5	H	0.217

	x	y	z	Total
	0.000	0.000	2.056	2.056
CHELPG
AIM
ESP

	x	y	z
x	2.090	0.387	0.000
y	0.387	6.178	0.000
z	0.000	0.000	2.067

<r²>	39.261
(<r²>)^1/2	6.266