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	hartrees
Energy at 0K	-148.795824
Energy at 298.15K	-148.798189
HF Energy	-148.795824
Nuclear repulsion energy	59.878130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3608	3473	23.89
2	A	1288	1240	0.08
3	A	891	858	8.78
4	A	723	696	114.71
5	A	533	513	0.11
6	B	3606	3471	138.66
7	B	2222	2139	688.75
8	B	892	858	451.49
9	B	527	508	75.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.025
N2	0.000	1.224	-0.082
N3	0.000	-1.224	-0.082
H4	0.618	1.778	0.501
H5	-0.618	-1.778	0.501

	C1	N2	N3	H4	H5
C1		1.2282	1.2282	1.9413	1.9413
N2	1.2282		2.4472	1.0142	3.1191
N3	1.2282	2.4472		3.1191	1.0142
H4	1.9413	1.0142	3.1191		3.7641
H5	1.9413	3.1191	1.0142	3.7641

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.619		C1	N3	H5	119.619
N2	C1	N3	170.032

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B3LYPultrafine/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	0.537
2	N	-0.572
3	N	-0.572
4	H	0.304
5	H	0.304

	x	y	z	Total
	0.000	0.000	2.269	2.269
CHELPG
AIM
ESP

	x	y	z
x	2.445	0.192	0.000
y	0.192	6.837	0.000
z	0.000	0.000	2.429

<r²>	39.393
(<r²>)^1/2	6.276