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	hartrees
Energy at 0K	-148.736254
Energy at 298.15K	-148.738669
HF Energy	-148.736254
Nuclear repulsion energy	60.159629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3627	3487	27.18
2	A	1296	1246	0.00
3	A	920	885	11.55
4	A	737	709	93.18
5	A	548	527	0.11
6	B	3625	3485	120.86
7	B	2261	2174	549.14
8	B	915	880	418.82
9	B	554	533	79.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.017
N2	0.000	1.219	-0.079
N3	0.000	-1.219	-0.079
H4	0.625	1.756	0.507
H5	-0.625	-1.756	0.507

	C1	N2	N3	H4	H5
C1		1.2223	1.2223	1.9273	1.9273
N2	1.2223		2.4371	1.0114	3.0955
N3	1.2223	2.4371		3.0955	1.0114
H4	1.9273	1.0114	3.0955		3.7277
H5	1.9273	3.0955	1.0114	3.7277

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.958		C1	N3	H5	118.958
N2	C1	N3	170.993

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B3PW91/6-31G(2df,p)

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	0.501
2	N	-0.546
3	N	-0.546
4	H	0.295
5	H	0.295

	x	y	z	Total
	0.000	0.000	1.996	1.996
CHELPG
AIM
ESP

	x	y	z
x	2.191	0.381	0.000
y	0.381	5.897	0.000
z	0.000	0.000	2.150

<r²>	38.541
(<r²>)^1/2	6.208