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	hartrees
Energy at 0K	-148.757849
Energy at 298.15K	-148.760259
HF Energy	-148.757849
Nuclear repulsion energy	60.235467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3618	3483	19.68
2	A	1297	1248	0.07
3	A	926	892	11.58
4	A	740	713	116.67
5	A	543	523	0.34
6	B	3617	3482	94.42
7	B	2260	2175	598.34
8	B	929	895	468.66
9	B	545	525	82.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.017
N2	0.000	1.216	-0.079
N3	0.000	-1.216	-0.079
H4	0.620	1.767	0.499
H5	-0.620	-1.767	0.499

	C1	N2	N3	H4	H5
C1		1.2200	1.2200	1.9338	1.9338
N2	1.2200		2.4325	1.0110	3.1015
N3	1.2200	2.4325		3.1015	1.0110
H4	1.9338	1.0110	3.1015		3.7457
H5	1.9338	3.1015	1.0110	3.7457

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.877		C1	N3	H5	119.877
N2	C1	N3	170.956

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B3PW91/6-311G*

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	0.547
2	N	-0.614
3	N	-0.614
4	H	0.341
5	H	0.341

	x	y	z	Total
	0.000	0.000	2.252	2.252
CHELPG
AIM
ESP

	x	y	z
x	1.972	0.321	0.000
y	0.321	5.972	0.000
z	0.000	0.000	1.941

<r²>	38.678
(<r²>)^1/2	6.219