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	hartrees
Energy at 0K	-148.781602
Energy at 298.15K	-148.783985
HF Energy	-148.781602
Nuclear repulsion energy	59.738566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3555	3411	16.84
2	A	1277	1225	0.03
3	A	953	914	7.74
4	A	754	723	104.21
5	A	522	501	0.01
6	B	3556	3411	66.16
7	B	2228	2138	496.28
8	B	945	907	452.79
9	B	522	501	66.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.028
N2	0.000	1.226	-0.083
N3	0.000	-1.226	-0.083
H4	0.629	1.773	0.498
H5	-0.629	-1.773	0.498

	C1	N2	N3	H4	H5
C1		1.2307	1.2307	1.9388	1.9388
N2	1.2307		2.4515	1.0158	3.1182
N3	1.2307	2.4515		3.1182	1.0158
H4	1.9388	1.0158	3.1182		3.7617
H5	1.9388	3.1182	1.0158	3.7617

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.006		C1	N3	H5	119.006
N2	C1	N3	169.698

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: TPSSh/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	0.617
2	N	-0.660
3	N	-0.660
4	H	0.352
5	H	0.352

	x	y	z	Total
	0.000	0.000	2.200	2.200
CHELPG
AIM
ESP

	x	y	z
x	1.834	0.413	0.000
y	0.413	5.973	0.000
z	0.000	0.000	1.808

<r²>	38.991
(<r²>)^1/2	6.244