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	hartrees
Energy at 0K	-148.752974
Energy at 298.15K	-148.755387
HF Energy	-148.752974
Nuclear repulsion energy	59.982798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3602	3452	28.64
2	A	1302	1248	0.06
3	A	949	909	7.89
4	A	751	720	89.50
5	A	530	508	0.10
6	B	3602	3451	107.05
7	B	2267	2173	568.30
8	B	946	906	387.40
9	B	534	511	70.60

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	1.733	0.524
H5	-0.640	-1.733	0.524

	C1	N2	N3	H4	H5
C1		1.2265	1.2265	1.9158	1.9158
N2	1.2265		2.4453	1.0181	3.0839
N3	1.2265	2.4453		3.0839	1.0181
H4	1.9158	1.0181	3.0839		3.6943
H5	1.9158	3.0839	1.0181	3.6943

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	116.889		C1	N3	H5	116.889
N2	C1	N3	170.908

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: mPW1PW91/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	0.178
2	N	-0.233
3	N	-0.233
4	H	0.144
5	H	0.144

	x	y	z	Total
	0.000	0.000	2.079	2.079
CHELPG
AIM
ESP

	x	y	z
x	1.944	0.401	0.000
y	0.401	5.748	0.000
z	0.000	0.000	1.908

<r²>	38.656
(<r²>)^1/2	6.217