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	hartrees
Energy at 0K	-148.736784
Energy at 298.15K	-148.739149
HF Energy	-148.736784
Nuclear repulsion energy	60.052376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3643	3485	26.87
2	A	1304	1248	0.11
3	A	881	842	8.54
4	A	726	694	115.58
5	A	535	512	0.27
6	B	3641	3483	151.57
7	B	2255	2157	699.66
8	B	882	844	438.55
9	B	530	507	83.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.023
N2	0.000	1.220	-0.082
N3	0.000	-1.220	-0.082
H4	0.619	1.769	0.501
H5	-0.619	-1.769	0.501

	C1	N2	N3	H4	H5
C1		1.2247	1.2247	1.9337	1.9337
N2	1.2247		2.4404	1.0116	3.1074
N3	1.2247	2.4404		3.1074	1.0116
H4	1.9337	1.0116	3.1074		3.7475
H5	1.9337	3.1074	1.0116	3.7475

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.387		C1	N3	H5	119.387
N2	C1	N3	170.163

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B1B95/6-31+G**

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	0.510
2	N	-0.565
3	N	-0.565
4	H	0.310
5	H	0.310

	x	y	z	Total
	0.000	0.000	2.268	2.268
CHELPG
AIM
ESP

	x	y	z
x	2.386	0.193	0.000
y	0.193	6.726	0.000
z	0.000	0.000	2.370

<r²>	39.096
(<r²>)^1/2	6.253