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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-133.458826
Energy at 298.15K-133.464350
HF Energy-133.061505
Nuclear repulsion energy71.591394
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 CID/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 3743 3457 8.22      
2 A 3643 3365 7.90      
3 A 3355 3099 14.30      
4 A 3276 3026 7.64      
5 A 3259 3010 10.93      
6 A 1823 1684 109.37      
7 A 1747 1613 33.47      
8 A 1526 1409 1.40      
9 A 1400 1294 3.71      
10 A 1354 1250 30.08      
11 A 1129 1043 10.66      
12 A 1050 970 23.53      
13 A 1006 929 1.95      
14 A 872 805 78.00      
15 A 806 745 183.13      
16 A 674 623 161.23      
17 A 482 446 4.08      
18 A 339 313 57.64      

Unscaled Zero Point Vibrational Energy (zpe) 15741.0 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 14540.0 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 CID/6-31G*
ABC
1.88324 0.33530 0.28772

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.243 -0.199 0.018
C2 0.073 0.433 -0.003
N3 -1.189 -0.166 -0.096
H4 1.314 -1.279 0.026
H5 2.168 0.357 0.008
H6 0.036 1.516 -0.020
H7 -1.183 -1.148 0.136
H8 -1.902 0.311 0.434

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.33032.43521.08291.07932.09792.60783.2131
C21.33031.39992.11542.09691.08422.02412.0261
N32.43521.39992.74263.39942.08271.00971.0086
H41.08292.11542.74261.84583.07462.50293.6113
H51.07932.09693.39941.84582.42723.67584.0926
H62.09791.08422.08273.07462.42722.93462.3267
H72.60782.02411.00972.50293.67582.93461.6544
H83.21312.02611.00863.61134.09262.32671.6544

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.216 C1 C2 H6 120.314
C2 C1 H4 122.137 C2 C1 H5 120.616
C2 N3 H7 113.287 C2 N3 H8 113.543
N3 C2 H6 113.337 H4 C1 H5 117.233
H7 N3 H8 110.108
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability