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	hartrees
Energy at 0K	-148.756827
Energy at 298.15K	-148.759201
HF Energy	-148.756827
Nuclear repulsion energy	59.971091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3531	3477	18.17
2	A	1252	1233	0.03
3	A	916	902	10.69
4	A	698	687	83.18
5	A	529	521	0.37
6	B	3530	3476	106.51
7	B	2177	2143	591.25
8	B	912	898	406.55
9	B	533	524	62.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.027
N2	0.000	1.221	-0.083
N3	0.000	-1.221	-0.083
H4	0.617	1.774	0.501
H5	-0.617	-1.774	0.501

	C1	N2	N3	H4	H5
C1		1.2263	1.2263	1.9370	1.9370
N2	1.2263		2.4428	1.0135	3.1133
N3	1.2263	2.4428		3.1133	1.0135
H4	1.9370	1.0135	3.1133		3.7561
H5	1.9370	3.1133	1.0135	3.7561

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.418		C1	N3	H5	119.418
N2	C1	N3	169.740

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B97D3/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	0.156
2	N	-0.202
3	N	-0.202
4	H	0.124
5	H	0.124

	x	y	z	Total
	0.000	0.000	1.884	1.884
CHELPG
AIM
ESP

	x	y	z
x	3.246	0.259	0.000
y	0.259	7.029	0.000
z	0.000	0.000	3.219

<r²>	39.127
(<r²>)^1/2	6.255