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	hartrees
Energy at 0K	-148.634380
Energy at 298.15K	-148.636790
HF Energy	-148.634380
Nuclear repulsion energy	59.958780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3599	3461	28.64
2	A	1302	1253	0.06
3	A	946	910	7.97
4	A	749	721	89.13
5	A	530	509	0.13
6	B	3598	3461	107.42
7	B	2269	2182	564.08
8	B	943	907	386.13
9	B	533	513	70.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.016
N2	0.000	1.223	-0.082
N3	0.000	-1.223	-0.082
H4	0.640	1.734	0.525
H5	-0.640	-1.734	0.525

	C1	N2	N3	H4	H5
C1		1.2269	1.2269	1.9171	1.9171
N2	1.2269		2.4461	1.0188	3.0857
N3	1.2269	2.4461		3.0857	1.0188
H4	1.9171	1.0188	3.0857		3.6966
H5	1.9171	3.0857	1.0188	3.6966

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	116.929		C1	N3	H5	116.929
N2	C1	N3	170.914

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: HSEh1PBE/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	0.167
2	N	-0.227
3	N	-0.227
4	H	0.144
5	H	0.144

	x	y	z	Total
	0.000	0.000	2.078	2.078
CHELPG
AIM
ESP

	x	y	z
x	1.946	0.403	0.000
y	0.403	5.756	0.000
z	0.000	0.000	1.911

<r²>	38.689
(<r²>)^1/2	6.220