return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-133.548415
Energy at 298.15K-133.553846
HF Energy-133.081447
Nuclear repulsion energy71.429623
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/6-31+G**
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 3754 3526 21.69      
2 A 3630 3410 14.80      
3 A 3358 3154 9.30      
4 A 3263 3065 7.59      
5 A 3245 3048 7.44      
6 A 1742 1637 149.25      
7 A 1688 1585 27.96      
8 A 1491 1400 3.38      
9 A 1361 1278 11.20      
10 A 1311 1231 40.16      
11 A 1093 1026 15.91      
12 A 1005 944 36.02      
13 A 977 918 4.45      
14 A 779 731 78.69      
15 A 733 689 94.93      
16 A 636 598 232.74      
17 A 467 439 3.31      
18 A 345 324 50.37      

Unscaled Zero Point Vibrational Energy (zpe) 15438.6 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 14499.9 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/6-31+G**
ABC
1.87588 0.33386 0.28589

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.251 -0.200 0.016
C2 0.068 0.437 0.001
N3 -1.187 -0.170 -0.089
H4 1.318 -1.279 0.023
H5 2.168 0.365 0.002
H6 0.030 1.519 -0.017
H7 -1.194 -1.154 0.137
H8 -1.931 0.323 0.378

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.34292.43971.08101.07732.10832.62713.2448
C21.34291.39702.12262.10051.08272.03552.0380
N32.43971.39702.74133.39802.08271.00981.0081
H41.08102.12262.74131.85073.08002.51763.6399
H51.07732.10053.39801.85072.42913.69164.1164
H62.10831.08272.08273.08002.42912.94392.3309
H72.62712.03551.00982.51763.69162.94391.6683
H83.24482.03801.00813.63994.11642.33091.6683

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 125.842 C1 C2 H6 120.344
C2 C1 H4 121.879 C2 C1 H5 120.035
C2 N3 H7 114.543 C2 N3 H8 114.892
N3 C2 H6 113.652 H4 C1 H5 118.077
H7 N3 H8 111.524
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability