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	hartrees
Energy at 0K	-148.783150
Energy at 298.15K	-148.785563
HF Energy	-148.783150
Nuclear repulsion energy	60.323237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3613	3474	25.32
2	A	1295	1245	0.00
3	A	920	885	11.97
4	A	725	697	92.29
5	A	546	525	0.30
6	B	3610	3472	131.47
7	B	2246	2160	627.62
8	B	919	884	426.85
9	B	548	527	77.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.016
N2	0.000	1.215	-0.079
N3	0.000	-1.215	-0.079
H4	0.620	1.756	0.506
H5	-0.620	-1.756	0.506

	C1	N2	N3	H4	H5
C1		1.2185	1.2185	1.9258	1.9258
N2	1.2185		2.4295	1.0102	3.0909
N3	1.2185	2.4295		3.0909	1.0102
H4	1.9258	1.0102	3.0909		3.7248
H5	1.9258	3.0909	1.0102	3.7248

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.273		C1	N3	H5	119.273
N2	C1	N3	171.037

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B3PW91/cc-pVTZ

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	0.174
2	N	-0.265
3	N	-0.265
4	H	0.178
5	H	0.178

	x	y	z	Total
	0.000	0.000	2.006	2.006
CHELPG
AIM
ESP

	x	y	z
x	2.482	0.303	0.000
y	0.303	6.196	0.000
z	0.000	0.000	2.455

<r²>	38.586
(<r²>)^1/2	6.212