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	hartrees
Energy at 0K	-186.762252
Energy at 298.15K
HF Energy	-186.762252
Nuclear repulsion energy	89.284847

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	3403	3403	0.00	718.16	0.30	0.46
2	A_g	2154	2154	0.00	27.79	0.39	0.56
3	A_g	1175	1175	0.00	30.88	0.49	0.66
4	A_g	937	937	0.00	50.98	0.15	0.26
5	A_g	319	319	0.00	2.62	0.56	0.71
6	A_u	954	954	117.35	0.00	0.00	0.00
7	A_u	252	252	0.00	0.00	0.00	0.00
8	B_g	686	686	0.00	4.00	0.75	0.86
9	B_u	3403	3403	12.32	0.00	0.30	0.46
10	B_u	1763	1763	187.69	0.00	0.00	0.00
11	B_u	1139	1139	369.35	0.00	0.00	0.00
12	B_u	282	282	6.04	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.261	-0.600
C2	-0.261	0.600
N3	0.261	-1.847
N4	-0.261	1.847
H5	1.212	-2.236
H6	-1.212	2.236

	C1	C2	N3	N4	H5	H6
C1		1.3075	1.2475	2.5015	1.8927	3.1950
C2	1.3075		2.5015	1.2475	3.1950	1.8927
N3	1.2475	2.5015		3.7306	1.0278	4.3403
N4	2.5015	1.2475	3.7306		4.3403	1.0278
H5	1.8927	3.1950	1.0278	4.3403		5.0864
H6	3.1950	1.8927	4.3403	1.0278	5.0864

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N4	156.490		C1	N3	H5	112.226
C2	C1	N3	156.490		C2	N4	H6	112.226

All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: B3PW91/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	0.167
2	C	0.167
3	N	-0.218
4	N	-0.218
5	H	0.051
6	H	0.051

	x	y	z
x	5.051	-2.082	0.000
y	-2.082	11.559	0.000
z	0.000	0.000	3.808

<r²>	80.764
(<r²>)^1/2	8.987