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	hartrees
Energy at 0K	-148.752971
Energy at 298.15K	-148.755390
HF Energy	-148.752971
Nuclear repulsion energy	59.996150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3631	3476	24.15
2	A	1295	1240	0.00
3	A	940	900	10.83
4	A	738	706	89.89
5	A	539	516	0.11
6	B	3628	3473	147.78
7	B	2235	2139	739.43
8	B	941	900	418.13
9	B	542	519	76.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.015
N2	0.000	1.223	-0.081
N3	0.000	-1.223	-0.081
H4	0.630	1.745	0.520
H5	-0.630	-1.745	0.520

	C1	N2	N3	H4	H5
C1		1.2262	1.2262	1.9225	1.9225
N2	1.2262		2.4450	1.0150	3.0923
N3	1.2262	2.4450		3.0923	1.0150
H4	1.9225	1.0150	3.0923		3.7098
H5	1.9225	3.0923	1.0150	3.7098

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	117.840		C1	N3	H5	117.840
N2	C1	N3	171.090

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: wB97X-D/aug-cc-pVDZ

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	0.101
2	N	-0.084
3	N	-0.084
4	H	0.034
5	H	0.034

	x	y	z	Total
	0.000	0.000	2.032	2.032
CHELPG
AIM
ESP

	x	y	z
x	3.090	0.247	0.000
y	0.247	6.799	0.000
z	0.000	0.000	3.062

<r²>	39.106
(<r²>)^1/2	6.253