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	hartrees
Energy at 0K	-186.804835
Energy at 298.15K
HF Energy	-186.804835
Nuclear repulsion energy	89.854578

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	3406	3406	0.00	737.96	0.30	0.46
2	A_g	2172	2172	0.00	24.73	0.42	0.59
3	A_g	1168	1168	0.00	30.08	0.48	0.65
4	A_g	941	941	0.00	50.74	0.15	0.27
5	A_g	314	314	0.00	2.58	0.55	0.71
6	A_u	961	961	118.32	0.00	0.00	0.00
7	A_u	254	254	0.00	0.00	0.00	0.00
8	B_g	676	676	0.00	3.49	0.75	0.86
9	B_u	3406	3406	11.47	0.00	0.00	0.00
10	B_u	1766	1766	186.01	0.00	0.00	0.00
11	B_u	1135	1135	370.81	0.00	0.00	0.00
12	B_u	283	283	6.22	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.230	-0.604
C2	-0.230	0.604
N3	0.230	-1.843
N4	-0.230	1.843
H5	1.171	-2.244
H6	-1.171	2.244

	C1	C2	N3	N4	H5	H6
C1		1.2933	1.2390	2.4905	1.8905	3.1743
C2	1.2933		2.4905	1.2390	3.1743	1.8905
N3	1.2390	2.4905		3.7152	1.0229	4.3207
N4	2.4905	1.2390	3.7152		4.3207	1.0229
H5	1.8905	3.1743	1.0229	4.3207		5.0623
H6	3.1743	1.8905	4.3207	1.0229	5.0623

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N4	159.147		C1	N3	H5	113.047
C2	C1	N3	159.147		C2	N4	H6	113.047

All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: B3PW91/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	0.548
2	C	0.548
3	N	-0.871
4	N	-0.871
5	H	0.322
6	H	0.322

	x	y	z
x	4.882	-1.912	0.000
y	-1.912	11.529	0.000
z	0.000	0.000	3.762

<r²>	80.082
(<r²>)^1/2	8.949