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	hartrees
Energy at 0K	-148.754331
Energy at 298.15K	-148.756759
HF Energy	-148.754331
Nuclear repulsion energy	60.265016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3650	3485	28.70
2	A	1306	1247	0.01
3	A	927	885	11.85
4	A	745	711	94.01
5	A	552	527	0.09
6	B	3648	3483	128.14
7	B	2275	2172	572.29
8	B	921	880	420.16
9	B	558	533	82.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.015
N2	0.000	1.217	-0.079
N3	0.000	-1.217	-0.079
H4	0.625	1.750	0.508
H5	-0.625	-1.750	0.508

	C1	N2	N3	H4	H5
C1		1.2203	1.2203	1.9224	1.9224
N2	1.2203		2.4333	1.0098	3.0878
N3	1.2203	2.4333		3.0878	1.0098
H4	1.9224	1.0098	3.0878		3.7159
H5	1.9224	3.0878	1.0098	3.7159

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.788		C1	N3	H5	118.788
N2	C1	N3	171.204

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.507
2	N	-0.550
3	N	-0.550
4	H	0.297
5	H	0.297

	x	y	z	Total
	0.000	0.000	2.007	2.007
CHELPG
AIM
ESP

	x	y	z
x	2.185	0.373	0.000
y	0.373	5.854	0.000
z	0.000	0.000	2.144

<r²>	38.443
(<r²>)^1/2	6.200