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	hartrees
Energy at 0K	-148.641409
Energy at 298.15K	-148.643765
HF Energy	-148.641409
Nuclear repulsion energy	59.424906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3497	3497	17.99
2	A	1243	1243	0.02
3	A	912	912	8.69
4	A	699	699	80.56
5	A	516	516	0.44
6	B	3497	3497	102.55
7	B	2168	2168	555.65
8	B	911	911	378.40
9	B	519	519	60.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.030
N2	0.000	1.233	-0.086
N3	0.000	-1.233	-0.086
H4	0.629	1.775	0.513
H5	-0.629	-1.775	0.513

	C1	N2	N3	H4	H5
C1		1.2383	1.2383	1.9436	1.9436
N2	1.2383		2.4657	1.0236	3.1302
N3	1.2383	2.4657		3.1302	1.0236
H4	1.9436	1.0236	3.1302		3.7655
H5	1.9436	3.1302	1.0236	3.7655

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.159		C1	N3	H5	118.159
N2	C1	N3	169.225

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

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	0.365
2	N	-0.123
3	N	-0.123
4	H	-0.059
5	H	-0.059

	x	y	z	Total
	0.000	0.000	1.903	1.903
CHELPG
AIM
ESP

	x	y	z
x	3.331	0.281	0.000
y	0.281	7.198	0.000
z	0.000	0.000	3.308

<r²>	39.713
(<r²>)^1/2	6.302