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	hartrees
Energy at 0K	-148.736375
Energy at 298.15K	-148.738741
HF Energy	-148.736375
Nuclear repulsion energy	59.874718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3527	3477	20.01
2	A	1251	1233	0.00
3	A	918	905	7.20
4	A	711	701	94.79
5	A	522	514	0.17
6	B	3528	3477	79.15
7	B	2197	2166	495.86
8	B	917	904	401.30
9	B	524	516	64.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.025
N2	0.000	1.224	-0.083
N3	0.000	-1.224	-0.083
H4	0.627	1.764	0.506
H5	-0.627	-1.764	0.506

	C1	N2	N3	H4	H5
C1		1.2287	1.2287	1.9326	1.9326
N2	1.2287		2.4479	1.0156	3.1089
N3	1.2287	2.4479		3.1089	1.0156
H4	1.9326	1.0156	3.1089		3.7435
H5	1.9326	3.1089	1.0156	3.7435

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.575		C1	N3	H5	118.575
N2	C1	N3	169.916

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B97D3/6-311G**

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	0.388
2	N	-0.418
3	N	-0.418
4	H	0.224
5	H	0.224

	x	y	z	Total
	0.000	0.000	2.072	2.072
CHELPG
AIM
ESP

	x	y	z
x	2.082	0.358	0.000
y	0.358	6.103	0.000
z	0.000	0.000	2.061

<r²>	38.934
(<r²>)^1/2	6.240