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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at G2
 hartrees
Energy at 0K-188.956928
Energy at 298.15K-188.950679
HF Energy-188.082088
Nuclear repulsion energy118.315299
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3834 3612 1.14 112.54 0.73 0.85
2 A 3739 3523 4.29 224.72 0.05 0.09
3 A 3339 3146 0.07 145.24 0.31 0.47
4 A 1940 1828 0.00 53.79 0.21 0.35
5 A 1818 1713 32.34 7.85 0.75 0.86
6 A 1464 1379 0.78 18.50 0.39 0.56
7 A 1392 1311 0.04 18.59 0.63 0.78
8 A 1127 1062 0.12 9.24 0.45 0.62
9 A 1066 1004 66.69 0.41 0.58 0.73
10 A 922 868 172.79 5.07 0.32 0.49
11 A 594 560 1.23 7.38 0.35 0.52
12 A 332 313 0.53 4.42 0.61 0.76
13 A 262 247 21.66 2.11 0.75 0.86
14 B 3833 3612 4.13 38.16 0.75 0.86
15 B 3738 3522 0.65 61.68 0.75 0.86
16 B 3340 3147 59.78 0.06 0.75 0.86
17 B 1830 1724 60.81 7.09 0.75 0.86
18 B 1525 1437 8.13 0.95 0.75 0.86
19 B 1247 1175 96.42 0.56 0.75 0.86
20 B 1233 1162 0.22 1.24 0.75 0.86
21 B 947 892 162.02 20.86 0.75 0.86
22 B 844 795 312.97 0.02 0.75 0.86
23 B 355 335 26.49 0.34 0.75 0.86
24 B 243 229 137.83 0.14 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 20481.2 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 19297.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-31G*
ABC
1.42074 0.13243 0.12313

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.315 0.592 0.037
C2 -0.315 -0.592 0.037
N3 -0.315 1.852 -0.113
N4 0.315 -1.852 -0.113
H5 1.404 0.638 0.035
H6 -1.404 -0.638 0.035
H7 -1.328 1.765 -0.071
H8 1.328 -1.765 -0.071
H9 -0.022 2.509 0.606
H10 0.022 -2.509 0.606

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34161.41672.44821.08902.11352.02252.56792.02773.1662
C21.34162.44821.41672.11351.08902.56792.02253.16622.0277
N31.41672.44823.75652.10972.72061.01753.97311.01734.4321
N42.44821.41673.75652.72062.10973.97311.01754.43211.0173
H51.08902.11352.10972.72063.08312.95742.40632.42053.4834
H62.11351.08902.72062.10973.08312.40632.95743.48342.4205
H72.02252.56791.01753.97312.95742.40634.41851.64854.5330
H82.56792.02253.97311.01752.40632.95744.41854.53301.6485
H92.02773.16621.01734.43212.42053.48341.64854.53305.0178
H103.16622.02774.43211.01733.48342.42054.53301.64855.0178

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.726 C1 C2 H6 120.382
C1 N3 H7 112.418 C1 N3 H9 112.116
C2 C1 N3 125.726 C2 C1 H5 120.382
C2 N4 H8 112.418 C2 N4 H10 112.116
N3 C1 H5 113.687 N4 C2 H6 113.687
H7 N3 H9 108.725 H8 N4 H10 108.725
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability