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	hartrees
Energy at 0K	-148.803969
Energy at 298.15K	-148.806389
HF Energy	-148.803969
Nuclear repulsion energy	60.422073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3638	3485	26.29
2	A	1305	1250	0.00
3	A	918	879	13.28
4	A	723	692	90.08
5	A	550	527	0.48
6	B	3635	3482	157.74
7	B	2250	2155	718.28
8	B	916	878	431.00
9	B	555	531	80.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.016
N2	0.000	1.213	-0.079
N3	0.000	-1.213	-0.079
H4	0.616	1.758	0.504
H5	-0.616	-1.758	0.504

	C1	N2	N3	H4	H5
C1		1.2163	1.2163	1.9257	1.9257
N2	1.2163		2.4253	1.0084	3.0892
N3	1.2163	2.4253		3.0892	1.0084
H4	1.9257	1.0084	3.0892		3.7253
H5	1.9257	3.0892	1.0084	3.7253

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.611		C1	N3	H5	119.611
N2	C1	N3	171.092

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	0.220
2	N	-0.252
3	N	-0.252
4	H	0.142
5	H	0.142

	x	y	z	Total
	0.000	0.000	1.957	1.957
CHELPG
AIM
ESP

	x	y	z
x	3.099	0.242	0.000
y	0.242	6.736	0.000
z	0.000	0.000	3.071

<r²>	38.681
(<r²>)^1/2	6.219