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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-133.511588
Energy at 298.15K-133.517047
HF Energy-133.060334
Nuclear repulsion energy71.136734
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 QCISD/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3633 3459 3.61      
2 A 3534 3365 3.53      
3 A 3275 3119 15.41      
4 A 3197 3045 8.29      
5 A 3181 3029 11.24      
6 A 1764 1680 89.14      
7 A 1708 1626 28.99      
8 A 1489 1418 1.29      
9 A 1365 1300 4.16      
10 A 1324 1261 23.42      
11 A 1103 1051 7.38      
12 A 1005 957 25.40      
13 A 979 933 0.93      
14 A 818 779 62.19      
15 A 805 767 225.53      
16 A 658 627 109.94      
17 A 470 448 3.89      
18 A 331 316 55.31      

Unscaled Zero Point Vibrational Energy (zpe) 15319.4 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 14588.6 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 QCISD/6-31G*
ABC
1.84885 0.33156 0.28446

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.250 -0.200 0.019
C2 0.071 0.438 -0.002
N3 -1.197 -0.167 -0.101
H4 1.319 -1.287 0.029
H5 2.181 0.356 0.005
H6 0.032 1.528 -0.022
H7 -1.177 -1.156 0.138
H8 -1.904 0.302 0.458

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.34082.45021.08901.08532.11442.61143.2240
C21.34081.40902.12982.11171.09022.02992.0329
N32.45021.40902.75733.42042.09541.01721.0161
H41.08902.12982.75731.85623.09562.50253.6195
H51.08532.11173.42041.85622.44773.68604.1111
H62.11441.09022.09543.09562.44772.94802.3413
H72.61142.02991.01722.50253.68602.94801.6603
H83.22402.03291.01613.61954.11112.34131.6603

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 125.990 C1 C2 H6 120.514
C2 C1 H4 122.106 C2 C1 H5 120.651
C2 N3 H7 112.585 C2 N3 H8 112.923
N3 C2 H6 113.334 H4 C1 H5 117.230
H7 N3 H8 109.489
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability