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	hartrees
Energy at 0K	-148.679297
Energy at 298.15K	-148.681537
HF Energy	-148.679297
Nuclear repulsion energy	59.865711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3730	3531	17.79
2	A	1313	1243	0.01
3	A	758	717	22.66
4	A	654	619	201.71
5	A	524	496	0.06
6	B	3730	3531	218.22
7	B	2316	2192	554.39
8	B	765	724	617.14
9	B	521	493	65.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.034
N2	0.000	1.220	-0.074
N3	0.000	-1.220	-0.074
H4	0.552	1.906	0.413
H5	-0.552	-1.906	0.413

	C1	N2	N3	H4	H5
C1		1.2249	1.2249	2.0199	2.0199
N2	1.2249		2.4402	1.0058	3.2114
N3	1.2249	2.4402		3.2114	1.0058
H4	2.0199	1.0058	3.2114		3.9680
H5	2.0199	3.2114	1.0058	3.9680

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	129.525		C1	N3	H5	129.525
N2	C1	N3	169.897

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: mPW1PW91/6-31G

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	0.461
2	N	-0.577
3	N	-0.577
4	H	0.346
5	H	0.346

	x	y	z	Total
	0.000	0.000	2.349	2.349
CHELPG
AIM
ESP

	x	y	z
x	1.459	0.253	0.000
y	0.253	6.133	0.000
z	0.000	0.000	1.442

<r²>	39.273
(<r²>)^1/2	6.267