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	hartrees
Energy at 0K	-148.620902
Energy at 298.15K	-148.623276
HF Energy	-148.620902
Nuclear repulsion energy	60.042007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3660	3496	28.76
2	A	1310	1252	0.12
3	A	885	846	9.04
4	A	728	695	118.49
5	A	539	515	0.24
6	B	3657	3494	159.55
7	B	2262	2161	709.88
8	B	887	847	443.75
9	B	534	510	85.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
N2	0.000	1.220	-0.081
N3	0.000	-1.220	-0.081
H4	0.619	1.769	0.502
H5	-0.619	-1.769	0.502

	C1	N2	N3	H4	H5
C1		1.2248	1.2248	1.9348	1.9348
N2	1.2248		2.4410	1.0119	3.1083
N3	1.2248	2.4410		3.1083	1.0119
H4	1.9348	1.0119	3.1083		3.7490
H5	1.9348	3.1083	1.0119	3.7490

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.470		C1	N3	H5	119.470
N2	C1	N3	170.349

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBE1PBE/6-31+G**

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	0.515
2	N	-0.573
3	N	-0.573
4	H	0.316
5	H	0.316

	x	y	z	Total
	0.000	0.000	2.287	2.287
CHELPG
AIM
ESP

	x	y	z
x	2.384	0.185	0.000
y	0.185	6.707	0.000
z	0.000	0.000	2.368

<r²>	39.131
(<r²>)^1/2	6.256