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	hartrees
Energy at 0K	-189.280821
Energy at 298.15K
HF Energy	-189.280821
Nuclear repulsion energy	117.552735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3644	3492	2.21
2	A	3542	3394	0.16
3	A	3175	3043	0.06
4	A	1778	1704	0.62
5	A	1630	1562	18.37
6	A	1330	1275	0.48
7	A	1286	1232	0.00
8	A	1038	995	0.02
9	A	933	894	69.56
10	A	779	747	130.06
11	A	554	531	2.17
12	A	327	314	3.87
13	A	244	234	15.25
14	B	3643	3491	8.40
15	B	3540	3393	3.26
16	B	3178	3046	45.60
17	B	1638	1570	54.38
18	B	1386	1328	10.66
19	B	1195	1145	131.64
20	B	1120	1073	1.20
21	B	821	786	57.90
22	B	722	692	293.71
23	B	343	329	34.23
24	B	249	238	96.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.313	0.593	0.035
C2	-0.313	-0.593	0.035
N3	-0.313	1.848	-0.109
N4	0.313	-1.848	-0.109
H5	1.404	0.637	0.036
H6	-1.404	-0.637	0.036
H7	-1.323	1.792	-0.047
H8	1.323	-1.792	-0.047
H9	0.023	2.532	0.560
H10	-0.023	-2.532	0.560

	C1	C2	N3	N4	H5	H6	H7	H8	H9	H10
C1		1.3399	1.4099	2.4449	1.0927	2.1116	2.0293	2.5907	2.0300	3.1861
C2	1.3399		2.4449	1.4099	2.1116	1.0927	2.5907	2.0293	3.1861	2.0300
N3	1.4099	2.4449		3.7487	2.1063	2.7178	1.0134	3.9907	1.0136	4.4404
N4	2.4449	1.4099	3.7487		2.7178	2.1063	3.9907	1.0134	4.4404	1.0136
H5	1.0927	2.1116	2.1063	2.7178		3.0839	2.9626	2.4311	2.4033	3.5146
H6	2.1116	1.0927	2.7178	2.1063	3.0839		2.4311	2.9626	3.5146	2.4033
H7	2.0293	2.5907	1.0134	3.9907	2.9626	2.4311		4.4539	1.6511	4.5555
H8	2.5907	2.0293	3.9907	1.0134	2.4311	2.9626	4.4539		4.5555	1.6511
H9	2.0300	3.1861	1.0136	4.4404	2.4033	3.5146	1.6511	4.5555		5.0644
H10	3.1861	2.0300	4.4404	1.0136	3.5146	2.4033	4.5555	1.6511	5.0644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	125.507	C1	C2	H6	120.118
C1	N3	H7	112.711	C1	N3	H9	112.757
C2	C1	N3	125.507	C2	C1	H5	120.118
C2	N4	H8	112.711	C2	N4	H10	112.757
N3	C1	H5	114.031	N4	C2	H6	114.031
H7	N3	H9	109.083	H8	N4	H10	109.083

All results from a given calculation for H₂NCHCHNH₂ (diaminoethylene)

using model chemistry: mPW1PW91/aug-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	0.809
2	C	0.809
3	N	-0.302
4	N	-0.302
5	H	-0.460
6	H	-0.460
7	H	-0.025
8	H	-0.025
9	H	-0.021
10	H	-0.021

	x	y	z	Total
	0.000	0.000	2.021	2.021
CHELPG
AIM
ESP

	x	y	z
x	6.254	0.026	0.000
y	0.026	10.061	0.000
z	0.000	0.000	5.221

<r²>	98.083
(<r²>)^1/2	9.904

All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for H₂NCHCHNH₂ (diaminoethylene)