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	hartrees
Energy at 0K	-189.131950
Energy at 298.15K
HF Energy	-189.131950
Nuclear repulsion energy	117.117203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3521	3492	1.69
2	A	3427	3399	0.03
3	A	3061	3035	0.08
4	A	1694	1680	0.54
5	A	1587	1574	17.86
6	A	1290	1279	0.40
7	A	1245	1235	0.00
8	A	1003	995	0.32
9	A	886	879	69.70
10	A	751	745	126.45
11	A	539	534	2.08
12	A	327	324	3.33
13	A	236	234	16.59
14	B	3520	3491	5.80
15	B	3425	3397	1.74
16	B	3065	3040	45.63
17	B	1593	1580	49.38
18	B	1345	1334	10.24
19	B	1154	1144	117.46
20	B	1086	1077	1.93
21	B	769	763	59.27
22	B	696	690	303.52
23	B	342	340	39.20
24	B	247	245	84.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.313	0.595	0.045
C2	-0.313	-0.595	0.045
N3	-0.313	1.853	-0.115
N4	0.313	-1.853	-0.115
H5	1.407	0.641	0.047
H6	-1.407	-0.641	0.047
H7	-1.330	1.799	-0.056
H8	1.330	-1.799	-0.056
H9	0.024	2.553	0.545
H10	-0.024	-2.553	0.545

	C1	C2	N3	N4	H5	H6	H7	H8	H9	H10
C1		1.3446	1.4142	2.4531	1.0947	2.1176	2.0394	2.6032	2.0419	3.2056
C2	1.3446		2.4531	1.4142	2.1176	1.0947	2.6032	2.0394	3.2056	2.0419
N3	1.4142	2.4531		3.7584	2.1104	2.7276	1.0197	4.0052	1.0196	4.4649
N4	2.4531	1.4142	3.7584		2.7276	2.1104	4.0052	1.0197	4.4649	1.0196
H5	1.0947	2.1176	2.1104	2.7276		3.0914	2.9734	2.4434	2.4124	3.5349
H6	2.1176	1.0947	2.7276	2.1104	3.0914		2.4434	2.9734	3.5349	2.4124
H7	2.0394	2.6032	1.0197	4.0052	2.9734	2.4434		4.4747	1.6614	4.5841
H8	2.6032	2.0394	4.0052	1.0197	2.4434	2.9734	4.4747		4.5841	1.6614
H9	2.0419	3.2056	1.0196	4.4649	2.4124	3.5349	1.6614	4.5841		5.1072
H10	3.2056	2.0419	4.4649	1.0196	3.5349	2.4124	4.5841	1.6614	5.1072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	125.528	C1	C2	H6	120.135
C1	N3	H7	112.833	C1	N3	H9	113.058
C2	C1	N3	125.528	C2	C1	H5	120.135
C2	N4	H8	112.833	C2	N4	H10	113.058
N3	C1	H5	113.922	N4	C2	H6	113.922
H7	N3	H9	109.113	H8	N4	H10	109.113

All results from a given calculation for H₂NCHCHNH₂ (diaminoethylene)

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	0.315
2	C	0.315
3	N	-0.776
4	N	-0.776
5	H	0.101
6	H	0.101
7	H	0.175
8	H	0.175
9	H	0.185
10	H	0.185

	x	y	z	Total
	0.000	0.000	1.921	1.921
CHELPG
AIM
ESP

	x	y	z
x	6.446	-0.056	0.000
y	-0.056	10.547	0.000
z	0.000	0.000	5.356

<r²>	98.799
(<r²>)^1/2	9.940

All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for H₂NCHCHNH₂ (diaminoethylene)