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	hartrees
Energy at 0K	-186.890236
Energy at 298.15K
HF Energy	-186.890236
Nuclear repulsion energy	89.790535

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	3386	3386	0.00	797.42	0.31	0.47
2	A_g	2156	2156	0.00	27.25	0.43	0.60
3	A_g	1177	1177	0.00	24.46	0.67	0.81
4	A_g	937	937	0.00	43.44	0.20	0.33
5	A_g	305	305	0.00	4.57	0.38	0.55
6	A_u	964	964	123.04	0.00	0.00	0.00
7	A_u	255	255	0.02	0.00	0.00	0.00
8	B_g	676	676	0.00	6.04	0.75	0.86
9	B_u	3386	3386	6.81	0.00	0.00	0.00
10	B_u	1754	1754	176.77	0.00	0.00	0.00
11	B_u	1142	1142	392.36	0.00	0.00	0.00
12	B_u	281	281	6.20	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.231	-0.604
C2	-0.231	0.604
N3	0.231	-1.844
N4	-0.231	1.844
H5	1.171	-2.248
H6	-1.171	2.248

	C1	C2	N3	N4	H5	H6
C1		1.2938	1.2401	2.4918	1.8939	3.1786
C2	1.2938		2.4918	1.2401	3.1786	1.8939
N3	1.2401	2.4918		3.7175	1.0233	4.3262
N4	2.4918	1.2401	3.7175		4.3262	1.0233
H5	1.8939	3.1786	1.0233	4.3262		5.0702
H6	3.1786	1.8939	4.3262	1.0233	5.0702

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N4	159.081		C1	N3	H5	113.253
C2	C1	N3	159.081		C2	N4	H6	113.253

All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: B3LYPultrafine/Def2TZVPP

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	0.016
2	C	0.016
3	N	-0.197
4	N	-0.197
5	H	0.181
6	H	0.181

	x	y	z
x	4.427	-2.063	0.000
y	-2.063	11.139	0.000
z	0.000	0.000	3.172

<r²>	80.262
(<r²>)^1/2	8.959