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	hartrees
Energy at 0K	-148.820961
Energy at 298.15K	-148.823372
HF Energy	-148.820961
Nuclear repulsion energy	60.028112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3571	3439	14.96
2	A	1273	1226	0.02
3	A	949	914	8.34
4	A	751	724	109.43
5	A	535	516	0.18
6	B	3571	3439	66.59
7	B	2225	2143	543.27
8	B	947	912	460.66
9	B	537	517	74.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.024
N2	0.000	1.220	-0.082
N3	0.000	-1.220	-0.082
H4	0.625	1.766	0.501
H5	-0.625	-1.766	0.501

	C1	N2	N3	H4	H5
C1		1.2250	1.2250	1.9330	1.9330
N2	1.2250		2.4408	1.0137	3.1064
N3	1.2250	2.4408		3.1064	1.0137
H4	1.9330	1.0137	3.1064		3.7467
H5	1.9330	3.1064	1.0137	3.7467

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.108		C1	N3	H5	119.108
N2	C1	N3	170.044

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: TPSSh/6-311G*

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	0.555
2	N	-0.609
3	N	-0.609
4	H	0.331
5	H	0.331

	x	y	z	Total
	0.000	0.000	2.224	2.224
CHELPG
AIM
ESP

	x	y	z
x	2.004	0.350	0.000
y	0.350	6.051	0.000
z	0.000	0.000	1.976

<r²>	38.854
(<r²>)^1/2	6.233