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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP2=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2=FULL/6-311G**
 hartrees
Energy at 0K-133.628518
Energy at 298.15K-133.633976
HF Energy-133.102903
Nuclear repulsion energy71.417730
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 MP2=FULL/6-311G**
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 3706 3515 11.17      
2 A 3594 3410 10.21      
3 A 3307 3137 10.31      
4 A 3212 3047 7.69      
5 A 3197 3032 8.37      
6 A 1726 1637 114.99      
7 A 1652 1567 25.50      
8 A 1460 1385 1.64      
9 A 1343 1274 11.39      
10 A 1304 1237 25.89      
11 A 1092 1036 10.66      
12 A 1003 951 30.52      
13 A 964 915 1.94      
14 A 772 732 67.50      
15 A 764 724 154.37      
16 A 651 618 153.43      
17 A 465 441 3.90      
18 A 350 332 47.44      

Unscaled Zero Point Vibrational Energy (zpe) 15280.7 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 14495.3 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/6-311G**
ABC
1.87163 0.33390 0.28627

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.250 -0.199 0.017
C2 0.067 0.434 0.000
N3 -1.189 -0.169 -0.097
H4 1.315 -1.283 0.023
H5 2.170 0.369 0.003
H6 0.031 1.521 -0.016
H7 -1.180 -1.150 0.150
H8 -1.911 0.318 0.413

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.34212.44171.08531.08132.10832.61243.2275
C21.34211.39692.12302.10391.08722.02152.0239
N32.44171.39692.74333.40312.08631.01101.0094
H41.08532.12302.74331.85943.08382.50203.6229
H51.08132.10393.40311.85942.42913.68074.1017
H62.10831.08722.08633.08382.42912.93722.3245
H72.61242.02151.01102.50203.68072.93721.6611
H83.22752.02391.00943.62294.10172.32451.6611

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.106 C1 C2 H6 120.059
C2 C1 H4 121.640 C2 C1 H5 120.107
C2 N3 H7 113.208 C2 N3 H8 113.533
N3 C2 H6 113.667 H4 C1 H5 118.241
H7 N3 H8 110.604
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability