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	hartrees
Energy at 0K	-148.640884
Energy at 298.15K	-148.643256
HF Energy	-148.486470
Nuclear repulsion energy	59.804265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3643	3643	21.93
2	A	1277	1277	0.01
3	A	934	934	10.06
4	A	743	743	103.95
5	A	518	518	0.02
6	B	3643	3643	102.11
7	B	2237	2237	494.52
8	B	927	927	463.55
9	B	519	519	72.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.025
N2	0.000	1.227	-0.083
N3	0.000	-1.227	-0.083
H4	0.627	1.763	0.504
H5	-0.627	-1.763	0.504

	C1	N2	N3	H4	H5
C1		1.2312	1.2312	1.9316	1.9316
N2	1.2312		2.4530	1.0121	3.1105
N3	1.2312	2.4530		3.1105	1.0121
H4	1.9316	1.0121	3.1105		3.7425
H5	1.9316	3.1105	1.0121	3.7425

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.539		C1	N3	H5	118.539
N2	C1	N3	170.000

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B2PLYP/6-31G**

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	0.589
2	N	-0.582
3	N	-0.582
4	H	0.288
5	H	0.288

	x	y	z	Total
	0.000	0.000	2.172	2.172
CHELPG
AIM
ESP

	x	y	z
x	1.824	0.399	0.000
y	0.399	6.041	0.000
z	0.000	0.000	1.801

<r²>	39.016
(<r²>)^1/2	6.246