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	hartrees
Energy at 0K	-186.628061
Energy at 298.15K
HF Energy	-186.628061
Nuclear repulsion energy	88.568977

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	3287	3287	0.00	844.79	0.31	0.47
2	A_g	2035	2035	0.00	22.50	0.37	0.54
3	A_g	1142	1142	0.00	40.53	0.46	0.63
4	A_g	911	911	0.00	49.60	0.14	0.25
5	A_g	342	342	0.00	1.68	0.62	0.77
6	A_u	919	919	108.38	0.00	0.00	0.00
7	A_u	244	244	0.10	0.00	0.00	0.00
8	B_g	685	685	0.00	4.10	0.75	0.86
9	B_u	3287	3287	3.03	0.00	0.31	0.47
10	B_u	1704	1704	147.89	0.00	0.00	0.00
11	B_u	1096	1096	368.78	0.00	0.00	0.00
12	B_u	275	275	6.96	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.306	-0.587
C2	-0.306	0.587
N3	0.306	-1.846
N4	-0.306	1.846
H5	1.267	-2.236
H6	-1.267	2.236

	C1	C2	N3	N4	H5	H6
C1		1.3236	1.2593	2.5088	1.9087	3.2314
C2	1.3236		2.5088	1.2593	3.2314	1.9087
N3	1.2593	2.5088		3.7428	1.0371	4.3747
N4	2.5088	1.2593	3.7428		4.3747	1.0371
H5	1.9087	3.2314	1.0371	4.3747		5.1399
H6	3.2314	1.9087	4.3747	1.0371	5.1399

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N4	152.484		C1	N3	H5	112.080
C2	C1	N3	152.484		C2	N4	H6	112.080

All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: PBEPBEultrafine/daug-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	0.259
2	C	0.259
3	N	-0.282
4	N	-0.282
5	H	0.023
6	H	0.023

	x	y	z
x	5.455	-2.341	0.000
y	-2.341	11.878	0.000
z	0.000	0.000	3.947

<r²>	81.543
(<r²>)^1/2	9.030