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	hartrees
Energy at 0K	-189.375516
Energy at 298.15K
HF Energy	-189.375516
Nuclear repulsion energy	117.644404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3591	3472	1.27
2	A	3500	3383	0.56
3	A	3130	3026	0.02
4	A	1748	1689	0.25
5	A	1644	1589	18.68
6	A	1339	1295	0.68
7	A	1280	1237	0.00
8	A	1031	997	0.45
9	A	931	900	69.57
10	A	795	768	134.71
11	A	554	535	1.28
12	A	329	318	2.42
13	A	244	236	15.65
14	B	3590	3471	3.51
15	B	3498	3381	0.88
16	B	3135	3031	48.51
17	B	1650	1595	46.22
18	B	1395	1349	8.93
19	B	1165	1126	104.32
20	B	1130	1092	1.64
21	B	818	790	78.48
22	B	733	708	334.17
23	B	346	334	32.65
24	B	249	240	96.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.590	0.036
C2	-0.311	-0.590	0.036
N3	-0.311	1.850	-0.109
N4	0.311	-1.850	-0.109
H5	1.396	0.633	0.039
H6	-1.396	-0.633	0.039
H7	-1.319	1.796	-0.053
H8	1.319	-1.796	-0.053
H9	0.021	2.530	0.562
H10	-0.021	-2.530	0.562

	C1	C2	N3	N4	H5	H6	H7	H8	H9	H10
C1		1.3338	1.4131	2.4443	1.0855	2.1000	2.0301	2.5915	2.0313	3.1816
C2	1.3338		2.4443	1.4131	2.1000	1.0855	2.5915	2.0301	3.1816	2.0313
N3	1.4131	2.4443		3.7523	2.1016	2.7140	1.0112	3.9944	1.0115	4.4410
N4	2.4443	1.4131	3.7523		2.7140	2.1016	3.9944	1.0112	4.4410	1.0115
H5	1.0855	2.1000	2.1016	2.7140		3.0655	2.9551	2.4321	2.4002	3.5057
H6	2.1000	1.0855	2.7140	2.1016	3.0655		2.4321	2.9551	3.5057	2.4002
H7	2.0301	2.5915	1.0112	3.9944	2.9551	2.4321		4.4569	1.6480	4.5584
H8	2.5915	2.0301	3.9944	1.0112	2.4321	2.9551	4.4569		4.5584	1.6480
H9	2.0313	3.1816	1.0115	4.4410	2.4002	3.5057	1.6480	4.5584		5.0609
H10	3.1816	2.0313	4.4410	1.0115	3.5057	2.4002	4.5584	1.6480	5.0609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	125.683	C1	C2	H6	120.109
C1	N3	H7	112.680	C1	N3	H9	112.768
C2	C1	N3	125.683	C2	C1	H5	120.109
C2	N4	H8	112.680	C2	N4	H10	112.768
N3	C1	H5	113.876	N4	C2	H6	113.876
H7	N3	H9	109.118	H8	N4	H10	109.118

All results from a given calculation for H₂NCHCHNH₂ (diaminoethylene)

using model chemistry: B3LYPultrafine/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	-0.087
2	C	-0.087
3	N	-0.272
4	N	-0.272
5	H	0.093
6	H	0.093
7	H	0.130
8	H	0.130
9	H	0.136
10	H	0.136

	x	y	z	Total
	0.000	0.000	2.000	2.000
CHELPG
AIM
ESP

	x	y	z
x	5.823	0.078	0.000
y	0.078	9.294	0.000
z	0.000	0.000	4.029

<r²>	97.889
(<r²>)^1/2	9.894

All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for H₂NCHCHNH₂ (diaminoethylene)