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	hartrees
Energy at 0K	-148.841075
Energy at 298.15K	-148.843447
HF Energy	-148.841075
Nuclear repulsion energy	60.272673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3601	3469	25.21
2	A	1296	1249	0.03
3	A	870	838	11.57
4	A	713	687	118.17
5	A	539	519	0.43
6	B	3598	3467	146.35
7	B	2238	2156	669.80
8	B	871	839	455.93
9	B	541	521	87.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.017
N2	0.000	1.215	-0.078
N3	0.000	-1.215	-0.078
H4	0.611	1.782	0.493
H5	-0.611	-1.782	0.493

	C1	N2	N3	H4	H5
C1		1.2185	1.2185	1.9432	1.9432
N2	1.2185		2.4296	1.0106	3.1115
N3	1.2185	2.4296		3.1115	1.0106
H4	1.9432	1.0106	3.1115		3.7681
H5	1.9432	3.1115	1.0106	3.7681

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	121.048		C1	N3	H5	121.048
N2	C1	N3	171.062

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B3LYPultrafine/TZVP

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	0.265
2	N	-0.367
3	N	-0.367
4	H	0.235
5	H	0.235

	x	y	z	Total
	0.000	0.000	2.218	2.218
CHELPG
AIM
ESP

	x	y	z
x	2.275	0.261	0.000
y	0.261	6.530	0.000
z	0.000	0.000	2.249

<r²>	38.955
(<r²>)^1/2	6.241