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	hartrees
Energy at 0K	-148.651834
Energy at 298.15K	-148.654020
HF Energy	-148.651834
Nuclear repulsion energy	59.954791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3745	3745	23.05
2	A	1331	1331	0.10
3	A	694	694	0.13
4	A	654	654	253.18
5	A	521	521	3.93
6	B	3743	3743	312.34
7	B	2327	2327	660.59
8	B	701	701	638.75
9	B	521	521	102.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.028
N2	0.000	1.218	-0.070
N3	0.000	-1.218	-0.070
H4	0.539	1.924	0.402
H5	-0.539	-1.924	0.402

	C1	N2	N3	H4	H5
C1		1.2216	1.2216	2.0326	2.0326
N2	1.2216		2.4354	1.0059	3.2220
N3	1.2216	2.4354		3.2220	1.0059
H4	2.0326	1.0059	3.2220		3.9956
H5	2.0326	3.2220	1.0059	3.9956

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	131.455		C1	N3	H5	131.455
N2	C1	N3	170.831

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: M06-2X/6-31G

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	0.410
2	N	-0.555
3	N	-0.555
4	H	0.350
5	H	0.350

	x	y	z	Total
	0.000	0.000	2.360	2.360
CHELPG
AIM
ESP

	x	y	z
x	1.425	0.238	0.000
y	0.238	6.212	0.000
z	0.000	0.000	1.392

<r²>	39.306
(<r²>)^1/2	6.269