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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-133.555358
Energy at 298.15K-133.560822
HF Energy-133.074043
Nuclear repulsion energy71.327955
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
4/u)
Dep P Dep U
1 A 3719 3501 4.17      
2 A 3613 3401 3.91      
3 A 3328 3133 16.25      
4 A 3242 3052 8.89      
5 A 3225 3036 11.28      
6 A 1771 1667 87.53      
7 A 1701 1601 27.10      
8 A 1501 1413 2.36      
9 A 1368 1288 3.50      
10 A 1323 1245 24.86      
11 A 1101 1036 7.92      
12 A 1015 955 23.21      
13 A 983 925 1.61      
14 A 820 772 47.44      
15 A 785 739 201.20      
16 A 655 616 123.40      
17 A 469 442 4.20      
18 A 332 313 51.78      

Unscaled Zero Point Vibrational Energy (zpe) 15474.9 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 14568.0 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 QCISD/6-31G**
ABC
1.86194 0.33274 0.28552

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 1.249 -0.201 0.018
C2 0.071 0.438 -0.002
N3 -1.195 -0.168 -0.099
H4 1.314 -1.281 0.028
H5 2.174 0.355 0.005
H6 0.034 1.521 -0.020
H7 -1.178 -1.149 0.140
H8 -1.901 0.305 0.446

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.34002.44681.08271.07912.10802.60833.2187
C21.34001.40662.12182.10451.08422.02462.0266
N32.44681.40662.74793.41062.09001.01071.0097
H41.08272.12182.74791.84863.08172.49783.6092
H51.07912.10453.41061.84862.43763.67614.0988
H62.10801.08422.09003.08172.43762.93702.3323
H72.60832.02461.01072.49783.67612.93701.6526
H83.21872.02661.00973.60924.09882.33231.6526

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 125.939 C1 C2 H6 120.450
C2 C1 H4 121.919 C2 C1 H5 120.526
C2 N3 H7 112.734 C2 N3 H8 112.979
N3 C2 H6 113.455 H4 C1 H5 117.545
H7 N3 H8 109.759
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability