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	hartrees
Energy at 0K	-148.753372
Energy at 298.15K	-148.755780
HF Energy	-148.753372
Nuclear repulsion energy	60.015872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3610	3458	23.05
2	A	1293	1239	0.00
3	A	929	890	9.96
4	A	728	697	87.81
5	A	537	514	0.25
6	B	3608	3456	139.91
7	B	2238	2144	682.57
8	B	929	890	404.14
9	B	540	517	71.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
N2	0.000	1.222	-0.082
N3	0.000	-1.222	-0.082
H4	0.627	1.751	0.514
H5	-0.627	-1.751	0.514

	C1	N2	N3	H4	H5
C1		1.2257	1.2257	1.9249	1.9249
N2	1.2257		2.4432	1.0142	3.0961
N3	1.2257	2.4432		3.0961	1.0142
H4	1.9249	1.0142	3.0961		3.7204
H5	1.9249	3.0961	1.0142	3.7204

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.174		C1	N3	H5	118.174
N2	C1	N3	170.580

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B1B95/aug-cc-pVDZ

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	0.139
2	N	-0.071
3	N	-0.071
4	H	0.002
5	H	0.002

	x	y	z	Total
	0.000	0.000	1.979	1.979
CHELPG
AIM
ESP

	x	y	z
x	3.066	0.271	0.000
y	0.271	6.813	0.000
z	0.000	0.000	3.038

<r²>	39.075
(<r²>)^1/2	6.251