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	hartrees
Energy at 0K	-148.789414
Energy at 298.15K	-148.791817
HF Energy	-148.789414
Nuclear repulsion energy	60.333103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3620	3620	26.24
2	A	1297	1297	0.01
3	A	913	913	12.05
4	A	719	719	94.69
5	A	546	546	0.39
6	B	3618	3618	142.59
7	B	2243	2243	654.41
8	B	912	912	426.51
9	B	550	550	79.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.016
N2	0.000	1.214	-0.079
N3	0.000	-1.214	-0.079
H4	0.618	1.762	0.503
H5	-0.618	-1.762	0.503

	C1	N2	N3	H4	H5
C1		1.2181	1.2181	1.9292	1.9292
N2	1.2181		2.4287	1.0098	3.0947
N3	1.2181	2.4287		3.0947	1.0098
H4	1.9292	1.0098	3.0947		3.7337
H5	1.9292	3.0947	1.0098	3.7337

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.693		C1	N3	H5	119.693
N2	C1	N3	171.031

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B3PW91/Def2TZVPP

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	0.143
2	N	-0.265
3	N	-0.265
4	H	0.193
5	H	0.193

	x	y	z	Total
	0.000	0.000	2.011	2.011
CHELPG
AIM
ESP

	x	y	z
x	2.598	0.272	0.000
y	0.272	6.433	0.000
z	0.000	0.000	2.574

<r²>	38.668
(<r²>)^1/2	6.218