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	hartrees
Energy at 0K	-148.767535
Energy at 298.15K	-148.769935
HF Energy	-148.767535
Nuclear repulsion energy	60.335587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3624	3479	28.24
2	A	1302	1250	0.09
3	A	909	873	9.06
4	A	734	704	103.21
5	A	538	517	0.28
6	B	3622	3478	124.69
7	B	2267	2176	609.98
8	B	910	874	421.17
9	B	541	519	83.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.015
N2	0.000	1.215	-0.079
N3	0.000	-1.215	-0.079
H4	0.625	1.750	0.508
H5	-0.625	-1.750	0.508

	C1	N2	N3	H4	H5
C1		1.2184	1.2184	1.9220	1.9220
N2	1.2184		2.4295	1.0103	3.0858
N3	1.2184	2.4295		3.0858	1.0103
H4	1.9220	1.0103	3.0858		3.7158
H5	1.9220	3.0858	1.0103	3.7158

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.876		C1	N3	H5	118.876
N2	C1	N3	171.132

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B1B95/6-311G**

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	0.426
2	N	-0.445
3	N	-0.445
4	H	0.232
5	H	0.232

	x	y	z	Total
	0.000	0.000	2.141	2.141
CHELPG
AIM
ESP

	x	y	z
x	2.026	0.342	0.000
y	0.342	5.939	0.000
z	0.000	0.000	1.996

<r²>	38.517
(<r²>)^1/2	6.206