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	hartrees
Energy at 0K	-148.720864
Energy at 298.15K	-148.723232
HF Energy	-148.720864
Nuclear repulsion energy	59.543455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3508	3508	14.98
2	A	1243	1243	0.04
3	A	932	932	8.19
4	A	706	706	81.16
5	A	517	517	0.21
6	B	3508	3508	89.27
7	B	2166	2166	567.22
8	B	929	929	383.76
9	B	520	520	58.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.030
N2	0.000	1.231	-0.086
N3	0.000	-1.231	-0.086
H4	0.627	1.768	0.512
H5	-0.627	-1.768	0.512

	C1	N2	N3	H4	H5
C1		1.2363	1.2363	1.9371	1.9371
N2	1.2363		2.4617	1.0199	3.1218
N3	1.2363	2.4617		3.1218	1.0199
H4	1.9371	1.0199	3.1218		3.7524
H5	1.9371	3.1218	1.0199	3.7524

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	117.993		C1	N3	H5	117.993
N2	C1	N3	169.212

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B97D3/aug-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	0.116
2	N	-0.061
3	N	-0.061
4	H	0.002
5	H	0.002

	x	y	z	Total
	0.000	0.000	1.917	1.917
CHELPG
AIM
ESP

	x	y	z
x	3.211	0.280	0.000
y	0.280	7.094	0.000
z	0.000	0.000	3.187

<r²>	39.555
(<r²>)^1/2	6.289