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	hartrees
Energy at 0K	-186.887068
Energy at 298.15K
HF Energy	-186.887068
Nuclear repulsion energy	89.797711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3383	3383	0.00	781.49	0.31	0.47
2	A_g	2150	2150	0.00	24.58	0.44	0.61
3	A_g	1175	1175	0.00	33.57	0.46	0.63
4	A_g	937	937	0.00	50.84	0.15	0.26
5	A_g	316	316	0.00	2.61	0.55	0.71
6	A_u	961	961	118.25	0.00	0.00	0.00
7	A_u	254	254	0.01	0.00	0.00	0.00
8	B_g	676	676	0.00	3.72	0.75	0.86
9	B_u	3383	3383	9.51	0.00	0.00	0.00
10	B_u	1751	1751	187.13	0.00	0.00	0.00
11	B_u	1141	1141	379.10	0.00	0.00	0.00
12	B_u	282	282	5.72	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.233	-0.604
C2	-0.233	0.604
N3	0.233	-1.844
N4	-0.233	1.844
H5	1.172	-2.250
H6	-1.172	2.250

	C1	C2	N3	N4	H5	H6
C1		1.2937	1.2401	2.4910	1.8951	3.1801
C2	1.2937		2.4910	1.2401	3.1801	1.8951
N3	1.2401	2.4910		3.7164	1.0231	4.3274
N4	2.4910	1.2401	3.7164		4.3274	1.0231
H5	1.8951	3.1801	1.0231	4.3274		5.0730
H6	3.1801	1.8951	4.3274	1.0231	5.0730

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N4	158.909		C1	N3	H5	113.377
C2	C1	N3	158.909		C2	N4	H6	113.377

All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: B3LYPultrafine/daug-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	0.463
2	C	0.463
3	N	-0.791
4	N	-0.791
5	H	0.328
6	H	0.328

	x	y	z
x	4.969	-1.956	0.000
y	-1.956	11.701	0.000
z	0.000	0.000	3.828

<r²>	80.354
(<r²>)^1/2	8.964