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	hartrees
Energy at 0K	-148.672913
Energy at 298.15K	-148.675326
HF Energy	-148.497858
Nuclear repulsion energy	60.034989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3633	3469	27.53
2	A	1274	1216	0.01
3	A	930	888	11.07
4	A	741	708	92.61
5	A	544	519	0.08
6	B	3632	3468	125.28
7	B	2238	2138	501.31
8	B	920	879	442.70
9	B	551	526	78.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
N2	0.000	1.221	-0.081
N3	0.000	-1.221	-0.081
H4	0.624	1.759	0.505
H5	-0.624	-1.759	0.505

	C1	N2	N3	H4	H5
C1		1.2256	1.2256	1.9287	1.9287
N2	1.2256		2.4430	1.0108	3.1012
N3	1.2256	2.4430		3.1012	1.0108
H4	1.9287	1.0108	3.1012		3.7336
H5	1.9287	3.1012	1.0108	3.7336

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.871		C1	N3	H5	118.871
N2	C1	N3	170.598

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B2PLYP/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	0.407
2	N	-0.492
3	N	-0.492
4	H	0.288
5	H	0.288

	x	y	z	Total
	0.000	0.000	1.998	1.998
CHELPG
AIM
ESP

	x	y	z
x	2.178	0.384	0.000
y	0.384	6.014	0.000
z	0.000	0.000	2.138

<r²>	38.746
(<r²>)^1/2	6.225