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	hartrees
Energy at 0K	-148.811181
Energy at 298.15K	-148.813590
HF Energy	-148.811181
Nuclear repulsion energy	59.860536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3577	3577	21.88
2	A	1277	1277	0.00
3	A	940	940	11.21
4	A	724	724	86.40
5	A	535	535	0.19
6	B	3574	3574	131.97
7	B	2205	2205	669.49
8	B	939	939	417.33
9	B	537	537	65.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
N2	0.000	1.225	-0.082
N3	0.000	-1.225	-0.082
H4	0.625	1.762	0.512
H5	-0.625	-1.762	0.512

	C1	N2	N3	H4	H5
C1		1.2289	1.2289	1.9328	1.9328
N2	1.2289		2.4491	1.0162	3.1084
N3	1.2289	2.4491		3.1084	1.0162
H4	1.9328	1.0162	3.1084		3.7386
H5	1.9328	3.1084	1.0162	3.7386

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.536		C1	N3	H5	118.536
N2	C1	N3	170.378

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B3LYPultrafine/daug-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	-0.038
2	N	0.120
3	N	0.120
4	H	-0.101
5	H	-0.101

	x	y	z	Total
	0.000	0.000	1.971	1.971
CHELPG
AIM
ESP

	x	y	z
x	3.222	0.266	0.000
y	0.266	6.973	0.000
z	0.000	0.000	3.197

<r²>	39.358
(<r²>)^1/2	6.274