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	hartrees
Energy at 0K	-146.770426
Energy at 298.15K	-146.772665
HF Energy	-146.770426
Nuclear repulsion energy	58.060671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3549	3134	0.26
2	A	1243	1097	1.22
3	A	1064	940	0.77
4	A	872	770	57.11
5	A	477	421	0.69
6	B	3560	3143	37.38
7	B	2265	2000	139.70
8	B	1023	904	344.83
9	B	479	423	40.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.067
N2	0.000	1.257	-0.105
N3	0.000	-1.257	-0.105
H4	0.691	1.750	0.536
H5	-0.691	-1.750	0.536

	C1	N2	N3	H4	H5
C1		1.2693	1.2693	1.9389	1.9389
N2	1.2693		2.5150	1.0637	3.1517
N3	1.2693	2.5150		3.1517	1.0637
H4	1.9389	1.0637	3.1517		3.7628
H5	1.9389	3.1517	1.0637	3.7628

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	112.113		C1	N3	H5	112.113
N2	C1	N3	164.338

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B1B95/STO-3G

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	0.201
2	N	-0.305
3	N	-0.305
4	H	0.205
5	H	0.205

	x	y	z	Total
	0.000	0.000	2.103	2.103
CHELPG
AIM
ESP

	x	y	z
x	0.903	0.660	0.000
y	0.660	4.375	0.000
z	0.000	0.000	0.809

<r²>	39.711
(<r²>)^1/2	6.302