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	hartrees
Energy at 0K	-148.787166
Energy at 298.15K	-148.789530
HF Energy	-148.787166
Nuclear repulsion energy	59.636776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3470	3461	11.00
2	A	1237	1234	0.00
3	A	927	925	9.25
4	A	717	716	102.88
5	A	520	518	0.35
6	B	3470	3462	49.41
7	B	2165	2160	470.67
8	B	927	925	443.45
9	B	522	521	61.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.028
N2	0.000	1.228	-0.083
N3	0.000	-1.228	-0.083
H4	0.624	1.788	0.499
H5	-0.624	-1.788	0.499

	C1	N2	N3	H4	H5
C1		1.2327	1.2327	1.9513	1.9513
N2	1.2327		2.4553	1.0208	3.1339
N3	1.2327	2.4553		3.1339	1.0208
H4	1.9513	1.0208	3.1339		3.7871
H5	1.9513	3.1339	1.0208	3.7871

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.677		C1	N3	H5	119.677
N2	C1	N3	169.667

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: BLYP/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	0.426
2	N	-0.529
3	N	-0.529
4	H	0.316
5	H	0.316

	x	y	z	Total
	0.000	0.000	2.154	2.154
CHELPG
AIM
ESP

	x	y	z
x	2.036	0.380	0.000
y	0.380	6.179	0.000
z	0.000	0.000	2.008

<r²>	39.313
(<r²>)^1/2	6.270