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	hartrees
Energy at 0K	-189.137664
Energy at 298.15K
HF Energy	-189.137664
Nuclear repulsion energy	117.104462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3513	3473	1.50
2	A	3419	3381	0.02
3	A	3062	3028	0.09
4	A	1692	1673	0.58
5	A	1587	1569	15.90
6	A	1288	1273	0.46
7	A	1244	1230	0.01
8	A	1002	991	0.46
9	A	883	873	68.07
10	A	750	741	122.94
11	A	538	532	2.05
12	A	327	324	3.08
13	A	235	232	16.57
14	B	3512	3472	5.56
15	B	3417	3379	1.35
16	B	3067	3032	46.00
17	B	1593	1575	45.22
18	B	1344	1329	10.74
19	B	1152	1139	118.49
20	B	1087	1075	1.83
21	B	766	758	59.16
22	B	696	688	293.09
23	B	342	338	38.91
24	B	246	243	82.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.313	0.595	0.046
C2	-0.313	-0.595	0.046
N3	-0.313	1.853	-0.116
N4	0.313	-1.853	-0.116
H5	1.407	0.640	0.048
H6	-1.407	-0.640	0.048
H7	-1.329	1.799	-0.057
H8	1.329	-1.799	-0.057
H9	0.024	2.554	0.544
H10	-0.024	-2.554	0.544

	C1	C2	N3	N4	H5	H6	H7	H8	H9	H10
C1		1.3448	1.4147	2.4537	1.0944	2.1175	2.0390	2.6028	2.0419	3.2059
C2	1.3448		2.4537	1.4147	2.1175	1.0944	2.6028	2.0390	3.2059	2.0419
N3	1.4147	2.4537		3.7591	2.1108	2.7277	1.0194	4.0050	1.0194	4.4656
N4	2.4537	1.4147	3.7591		2.7277	2.1108	4.0050	1.0194	4.4656	1.0194
H5	1.0944	2.1175	2.1108	2.7277		3.0910	2.9731	2.4427	2.4125	3.5347
H6	2.1175	1.0944	2.7277	2.1108	3.0910		2.4427	2.9731	3.5347	2.4125
H7	2.0390	2.6028	1.0194	4.0050	2.9731	2.4427		4.4737	1.6618	4.5840
H8	2.6028	2.0390	4.0050	1.0194	2.4427	2.9731	4.4737		4.5840	1.6618
H9	2.0419	3.2059	1.0194	4.4656	2.4125	3.5347	1.6618	4.5840		5.1080
H10	3.2059	2.0419	4.4656	1.0194	3.5347	2.4125	4.5840	1.6618	5.1080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	125.518	C1	C2	H6	120.122
C1	N3	H7	112.787	C1	N3	H9	113.039
C2	C1	N3	125.518	C2	C1	H5	120.122
C2	N4	H8	112.787	C2	N4	H10	113.039
N3	C1	H5	113.942	N4	C2	H6	113.942
H7	N3	H9	109.188	H8	N4	H10	109.188

All results from a given calculation for H₂NCHCHNH₂ (diaminoethylene)

using model chemistry: PBEPBEultrafine/aug-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	-0.160
2	C	-0.160
3	N	-0.326
4	N	-0.326
5	H	0.374
6	H	0.374
7	H	0.064
8	H	0.064
9	H	0.048
10	H	0.048

	x	y	z	Total
	0.000	0.000	1.896	1.896
CHELPG
AIM
ESP

	x	y	z
x	6.692	-0.150	0.000
y	-0.150	10.919	0.000
z	0.000	0.000	5.562

<r²>	98.854
(<r²>)^1/2	9.943

All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂NCHCHNH₂ (diaminoethylene)