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	hartrees
Energy at 0K	-146.767325
Energy at 298.15K	-146.769563
HF Energy	-146.767325
Nuclear repulsion energy	57.958512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3547	3139	0.16
2	A	1235	1093	1.34
3	A	1073	950	0.81
4	A	867	767	56.40
5	A	476	421	0.64
6	B	3559	3150	32.88
7	B	2248	1990	133.11
8	B	1031	912	341.98
9	B	477	422	39.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.070
N2	0.000	1.260	-0.107
N3	0.000	-1.260	-0.107
H4	0.691	1.753	0.536
H5	-0.691	-1.753	0.536

	C1	N2	N3	H4	H5
C1		1.2718	1.2718	1.9412	1.9412
N2	1.2718		2.5190	1.0649	3.1571
N3	1.2718	2.5190		3.1571	1.0649
H4	1.9412	1.0649	3.1571		3.7692
H5	1.9412	3.1571	1.0649	3.7692

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	112.046		C1	N3	H5	112.046
N2	C1	N3	164.024

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B3PW91/STO-3G

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	0.197
2	N	-0.303
3	N	-0.303
4	H	0.204
5	H	0.204

	x	y	z	Total
	0.000	0.000	2.090	2.090
CHELPG
AIM
ESP

	x	y	z
x	0.903	0.657	0.000
y	0.657	4.375	0.000
z	0.000	0.000	0.813

<r²>	39.809
(<r²>)^1/2	6.309