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	hartrees
Energy at 0K	-148.784646
Energy at 298.15K	-148.787059
HF Energy	-148.784646
Nuclear repulsion energy	60.419339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3619	3619	32.82
2	A	1313	1313	0.01
3	A	913	913	12.56
4	A	735	735	93.75
5	A	549	549	0.67
6	B	3614	3614	202.15
7	B	2247	2247	806.03
8	B	911	911	432.24
9	B	555	555	93.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.009
N2	0.000	1.213	-0.077
N3	0.000	-1.213	-0.077
H4	0.624	1.746	0.512
H5	-0.624	-1.746	0.512

	C1	N2	N3	H4	H5
C1		1.2161	1.2161	1.9217	1.9217
N2	1.2161		2.4261	1.0109	3.0815
N3	1.2161	2.4261		3.0815	1.0109
H4	1.9217	1.0109	3.0815		3.7092
H5	1.9217	3.0815	1.0109	3.7092

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.000		C1	N3	H5	119.000
N2	C1	N3	171.857

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: M06-2X/daug-cc-pVTZ

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	0.514
2	N	-0.816
3	N	-0.816
4	H	0.559
5	H	0.559

	x	y	z	Total
	0.000	0.000	2.004	2.004
CHELPG
AIM
ESP

	x	y	z
x	3.091	0.259	0.000
y	0.259	6.701	0.000
z	0.000	0.000	3.060

<r²>	38.754
(<r²>)^1/2	6.225