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	hartrees
Energy at 0K	-186.827093
Energy at 298.15K
HF Energy	-186.827093
Nuclear repulsion energy	90.000222

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	3434	3290	0.00	703.46	0.30	0.46
2	A_g	2204	2112	0.00	27.68	0.40	0.58
3	A_g	1173	1124	0.00	27.83	0.50	0.67
4	A_g	948	908	0.00	51.19	0.16	0.27
5	A_g	309	296	0.00	2.85	0.56	0.72
6	A_u	968	928	120.00	0.00	0.00	0.00
7	A_u	255	244	0.02	0.00	0.00	0.00
8	B_g	676	648	0.00	3.42	0.75	0.86
9	B_u	3434	3290	14.97	0.00	0.00	0.00
10	B_u	1780	1705	195.75	0.00	0.00	0.00
11	B_u	1144	1096	364.84	0.00	0.00	0.00
12	B_u	285	273	6.45	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.218	-0.607
C2	-0.218	0.607
N3	0.218	-1.844
N4	-0.218	1.844
H5	1.158	-2.242
H6	-1.158	2.242

	C1	C2	N3	N4	H5	H6
C1		1.2900	1.2368	2.4893	1.8861	3.1642
C2	1.2900		2.4893	1.2368	3.1642	1.8861
N3	1.2368	2.4893		3.7133	1.0210	4.3115
N4	2.4893	1.2368	3.7133		4.3115	1.0210
H5	1.8861	3.1642	1.0210	4.3115		5.0473
H6	3.1642	1.8861	4.3115	1.0210	5.0473

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N4	160.228		C1	N3	H5	112.962
C2	C1	N3	160.228		C2	N4	H6	112.962

All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: mPW1PW91/aug-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	0.259
2	C	0.259
3	N	-0.395
4	N	-0.395
5	H	0.136
6	H	0.136

	x	y	z
x	4.795	-1.846	0.000
y	-1.846	11.473	0.000
z	0.000	0.000	3.726

<r²>	79.959
(<r²>)^1/2	8.942