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	hartrees
Energy at 0K	-148.800400
Energy at 298.15K	-148.802812
HF Energy	-148.800400
Nuclear repulsion energy	60.433214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3646	3646	27.23
2	A	1307	1307	0.00
3	A	910	910	12.83
4	A	722	722	92.93
5	A	550	550	0.51
6	B	3643	3643	158.46
7	B	2254	2254	715.35
8	B	910	910	430.70
9	B	554	554	83.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.016
N2	0.000	1.212	-0.078
N3	0.000	-1.212	-0.078
H4	0.617	1.760	0.502
H5	-0.617	-1.760	0.502

	C1	N2	N3	H4	H5
C1		1.2159	1.2159	1.9270	1.9270
N2	1.2159		2.4245	1.0086	3.0902
N3	1.2159	2.4245		3.0902	1.0086
H4	1.9270	1.0086	3.0902		3.7290
H5	1.9270	3.0902	1.0086	3.7290

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	119.765		C1	N3	H5	119.765
N2	C1	N3	171.117

All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	1.465
2	N	-0.932
3	N	-0.932
4	H	0.200
5	H	0.200

	x	y	z	Total
	0.000	0.000	1.979	1.979
CHELPG
AIM
ESP

	x	y	z
x	2.981	0.228	0.000
y	0.228	6.679	0.000
z	0.000	0.000	2.953

<r²>	38.685
(<r²>)^1/2	6.220