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	hartrees
Energy at 0K	-189.381440
Energy at 298.15K
HF Energy	-189.381440
Nuclear repulsion energy	117.651676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3598	3598	1.91
2	A	3509	3509	0.05
3	A	3134	3134	0.06
4	A	1743	1743	0.44
5	A	1644	1644	16.87
6	A	1338	1338	0.49
7	A	1275	1275	0.00
8	A	1026	1026	0.14
9	A	933	933	68.24
10	A	764	764	138.73
11	A	552	552	1.98
12	A	326	326	3.84
13	A	240	240	14.74
14	B	3598	3598	8.49
15	B	3507	3507	3.58
16	B	3139	3139	43.72
17	B	1650	1650	50.53
18	B	1394	1394	8.93
19	B	1161	1161	130.73
20	B	1125	1125	2.73
21	B	820	820	46.41
22	B	711	711	303.89
23	B	343	343	30.02
24	B	248	248	96.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.312	0.589	0.036
C2	-0.312	-0.589	0.036
N3	-0.312	1.849	-0.106
N4	0.312	-1.849	-0.106
H5	1.396	0.634	0.038
H6	-1.396	-0.634	0.038
H7	-1.320	1.804	-0.054
H8	1.320	-1.804	-0.054
H9	0.031	2.541	0.545
H10	-0.031	-2.541	0.545

	C1	C2	N3	N4	H5	H6	H7	H8	H9	H10
C1		1.3337	1.4125	2.4422	1.0851	2.1008	2.0366	2.5989	2.0366	3.1903
C2	1.3337		2.4422	1.4125	2.1008	1.0851	2.5989	2.0366	3.1903	2.0366
N3	1.4125	2.4422		3.7495	2.1010	2.7126	1.0107	4.0012	1.0107	4.4468
N4	2.4422	1.4125	3.7495		2.7126	2.1010	4.0012	1.0107	4.4468	1.0107
H5	1.0851	2.1008	2.1010	2.7126		3.0664	2.9593	2.4408	2.3997	3.5178
H6	2.1008	1.0851	2.7126	2.1010	3.0664		2.4408	2.9593	3.5178	2.3997
H7	2.0366	2.5989	1.0107	4.0012	2.9593	2.4408		4.4713	1.6518	4.5720
H8	2.5989	2.0366	4.0012	1.0107	2.4408	2.9593	4.4713		4.5720	1.6518
H9	2.0366	3.1903	1.0107	4.4468	2.3997	3.5178	1.6518	4.5720		5.0831
H10	3.1903	2.0366	4.4468	1.0107	3.5178	2.3997	4.5720	1.6518	5.0831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	125.545	C1	C2	H6	120.229
C1	N3	H7	113.346	C1	N3	H9	113.339
C2	C1	N3	125.545	C2	C1	H5	120.229
C2	N4	H8	113.346	C2	N4	H10	113.339
N3	C1	H5	113.901	N4	C2	H6	113.901
H7	N3	H9	109.605	H8	N4	H10	109.605

All results from a given calculation for H₂NCHCHNH₂ (diaminoethylene)

using model chemistry: B3LYPultrafine/daug-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	-0.450
4	N	-0.450
5	H	0.515
6	H	0.515
7	H	0.052
8	H	0.052
9	H	0.141
10	H	0.141

	x	y	z	Total
	0.000	0.000	1.958	1.958
CHELPG
AIM
ESP

	x	y	z
x	6.410	-0.042	0.000
y	-0.042	10.358	0.000
z	0.000	0.000	5.372

<r²>	98.274
(<r²>)^1/2	9.913

All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for H₂NCHCHNH₂ (diaminoethylene)