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	hartrees
Energy at 0K	-148.737887
Energy at 298.15K	-148.740290
HF Energy	-148.737887
Nuclear repulsion energy	59.970307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3587	3448	26.85
2	A	1298	1247	0.06
3	A	943	907	7.30
4	A	749	720	87.46
5	A	526	506	0.15
6	B	3586	3447	102.94
7	B	2262	2174	554.81
8	B	941	904	381.03
9	B	530	509	68.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.017
N2	0.000	1.223	-0.082
N3	0.000	-1.223	-0.082
H4	0.641	1.733	0.524
H5	-0.641	-1.733	0.524

	C1	N2	N3	H4	H5
C1		1.2268	1.2268	1.9157	1.9157
N2	1.2268		2.4457	1.0184	3.0842
N3	1.2268	2.4457		3.0842	1.0184
H4	1.9157	1.0184	3.0842		3.6946
H5	1.9157	3.0842	1.0184	3.6946

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	116.826		C1	N3	H5	116.826
N2	C1	N3	170.798

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B1B95/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	0.148
2	N	-0.213
3	N	-0.213
4	H	0.139
5	H	0.139

	x	y	z	Total
	0.000	0.000	2.057	2.057
CHELPG
AIM
ESP

	x	y	z
x	1.946	0.413	0.000
y	0.413	5.758	0.000
z	0.000	0.000	1.908

<r²>	38.644
(<r²>)^1/2	6.216