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	hartrees
Energy at 0K	-148.685716
Energy at 298.15K	-148.688122
HF Energy	-148.685716
Nuclear repulsion energy	60.397753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3632	3632	26.19
2	A	1305	1305	0.00
3	A	914	914	13.17
4	A	720	720	90.60
5	A	550	550	0.59
6	B	3629	3629	160.03
7	B	2249	2249	712.15
8	B	913	913	428.94
9	B	554	554	81.00

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	0.617	1.760	0.503
H5	-0.617	-1.760	0.503

	C1	N2	N3	H4	H5
C1		1.2167	1.2167	1.9274	1.9274
N2	1.2167		2.4260	1.0091	3.0915
N3	1.2167	2.4260		3.0915	1.0091
H4	1.9274	1.0091	3.0915		3.7299
H5	1.9274	3.0915	1.0091	3.7299

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.699		C1	N3	H5	119.699
N2	C1	N3	171.062

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: HSEh1PBE/daug-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	0.104
2	N	-0.563
3	N	-0.563
4	H	0.510
5	H	0.510

	x	y	z	Total
	0.000	0.000	1.952	1.952
CHELPG
AIM
ESP

	x	y	z
x	3.129	0.242	0.000
y	0.242	6.755	0.000
z	0.000	0.000	3.102

<r²>	38.728
(<r²>)^1/2	6.223