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	hartrees
Energy at 0K	-148.784036
Energy at 298.15K	-148.786442
HF Energy	-148.784036
Nuclear repulsion energy	60.483675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3634	3634	25.88
2	A	1306	1306	0.00
3	A	912	912	13.15
4	A	724	724	89.60
5	A	549	549	0.52
6	B	3630	3630	160.28
7	B	2252	2252	724.95
8	B	911	911	428.97
9	B	553	553	81.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.016
N2	0.000	1.211	-0.079
N3	0.000	-1.211	-0.079
H4	0.615	1.756	0.504
H5	-0.615	-1.756	0.504

	C1	N2	N3	H4	H5
C1		1.2150	1.2150	1.9241	1.9241
N2	1.2150		2.4228	1.0074	3.0864
N3	1.2150	2.4228		3.0864	1.0074
H4	1.9241	1.0074	3.0864		3.7223
H5	1.9241	3.0864	1.0074	3.7223

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.650		C1	N3	H5	119.650
N2	C1	N3	171.116

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B1B95/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	-0.041
2	N	-0.597
3	N	-0.597
4	H	0.618
5	H	0.618

	x	y	z	Total
	0.000	0.000	1.951	1.951
CHELPG
AIM
ESP

	x	y	z
x	3.112	0.242	0.000
y	0.242	6.740	0.000
z	0.000	0.000	3.086

<r²>	38.617
(<r²>)^1/2	6.214