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	hartrees
Energy at 0K	-148.649662
Energy at 298.15K
HF Energy	-148.494333
Nuclear repulsion energy	59.647809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3581	3431	24.71
2	A	1264	1211	0.00
3	A	956	916	7.06
4	A	749	718	86.02
5	A	517	495	0.16
6	B	3581	3432	94.32
7	B	2219	2126	483.42
8	B	948	908	405.69
9	B	522	500	67.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
N2	0.000	1.230	-0.084
N3	0.000	-1.230	-0.084
H4	0.639	1.742	0.523
H5	-0.639	-1.742	0.523

	C1	N2	N3	H4	H5
C1		1.2345	1.2345	1.9226	1.9226
N2	1.2345		2.4599	1.0199	3.1003
N3	1.2345	2.4599		3.1003	1.0199
H4	1.9226	1.0199	3.1003		3.7119
H5	1.9226	3.1003	1.0199	3.7119

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	116.718		C1	N3	H5	116.718
N2	C1	N3	170.189

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

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	0.119
2	N	-0.199
3	N	-0.199
4	H	0.139
5	H	0.139

	x	y	z	Total
	0.000	0.000	2.063	2.063
CHELPG
AIM
ESP

	x	y	z
x	1.950	0.414	0.000
y	0.414	5.926	0.000
z	0.000	0.000	1.920

<r²>	39.066
(<r²>)^1/2	6.250