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	hartrees
Energy at 0K	-148.777981
Energy at 298.15K	-148.780351
HF Energy	-148.777981
Nuclear repulsion energy	60.330391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3626	3497	27.61
2	A	1305	1258	0.05
3	A	862	832	10.89
4	A	713	688	118.79
5	A	540	521	0.49
6	B	3624	3495	153.36
7	B	2259	2178	675.14
8	B	865	834	442.30
9	B	542	522	93.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.017
N2	0.000	1.214	-0.078
N3	0.000	-1.214	-0.078
H4	0.613	1.777	0.494
H5	-0.613	-1.777	0.494

	C1	N2	N3	H4	H5
C1		1.2174	1.2174	1.9393	1.9393
N2	1.2174		2.4274	1.0099	3.1060
N3	1.2174	2.4274		3.1060	1.0099
H4	1.9393	1.0099	3.1060		3.7593
H5	1.9393	3.1060	1.0099	3.7593

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	120.788		C1	N3	H5	120.788
N2	C1	N3	171.046

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B3PW91/TZVP

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	0.252
2	N	-0.366
3	N	-0.366
4	H	0.240
5	H	0.240

	x	y	z	Total
	0.000	0.000	2.223	2.223
CHELPG
AIM
ESP

	x	y	z
x	2.242	0.247	0.000
y	0.247	6.491	0.000
z	0.000	0.000	2.217

<r²>	38.776
(<r²>)^1/2	6.227