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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-133.557394
Energy at 298.15K-133.562867
HF Energy-133.077257
Nuclear repulsion energy70.834840
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/cc-pVDZ
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 3640 3493 4.12      
2 A 3542 3398 3.37      
3 A 3279 3145 12.94      
4 A 3194 3064 8.22      
5 A 3172 3044 9.14      
6 A 1744 1673 91.57      
7 A 1656 1588 22.00      
8 A 1456 1397 2.10      
9 A 1336 1281 5.76      
10 A 1307 1254 23.73      
11 A 1092 1048 7.32      
12 A 1002 961 23.21      
13 A 966 927 1.23      
14 A 819 786 68.02      
15 A 806 774 176.60      
16 A 653 626 92.10      
17 A 464 445 4.08      
18 A 336 323 47.62      

Unscaled Zero Point Vibrational Energy (zpe) 15231.5 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 14613.1 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/cc-pVDZ
ABC
1.82933 0.32886 0.28238

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.256 -0.201 0.019
C2 0.067 0.438 -0.003
N3 -1.203 -0.168 -0.107
H4 1.322 -1.297 0.028
H5 2.190 0.368 0.007
H6 0.032 1.536 -0.018
H7 -1.173 -1.154 0.155
H8 -1.894 0.301 0.479

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.35012.46281.09741.09372.12562.61263.2229
C21.35011.41142.14132.12381.09882.02412.0241
N32.46281.41142.76933.43702.10681.02061.0198
H41.09742.14132.76931.87753.11302.50223.6192
H51.09372.12383.43701.87752.45353.69404.1115
H62.12561.09882.10683.11302.45352.95282.3416
H72.61262.02411.02062.50223.69402.95281.6558
H83.22292.02411.01983.61924.11152.34161.6558

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.192 C1 C2 H6 120.095
C2 C1 H4 121.719 C2 C1 H5 120.332
C2 N3 H7 111.661 C2 N3 H8 111.714
N3 C2 H6 113.551 H4 C1 H5 117.937
H7 N3 H8 108.490
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability