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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-133.529627
Energy at 298.15K-133.535107
HF Energy-133.077691
Nuclear repulsion energy71.024667
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/cc-pVDZ
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 3675 3493 9.77      
2 A 3561 3385 7.49      
3 A 3322 3157 8.66      
4 A 3221 3062 7.17      
5 A 3205 3046 8.42      
6 A 1735 1649 100.80      
7 A 1644 1562 22.30      
8 A 1452 1380 2.21      
9 A 1336 1270 9.32      
10 A 1306 1241 23.93      
11 A 1094 1040 9.12      
12 A 1008 958 24.95      
13 A 965 917 1.52      
14 A 804 764 61.24      
15 A 779 740 153.83      
16 A 652 620 132.94      
17 A 466 443 4.22      
18 A 354 336 49.58      

Unscaled Zero Point Vibrational Energy (zpe) 15290.0 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 14531.6 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/cc-pVDZ
ABC
1.84376 0.33060 0.28373

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.255 -0.200 0.018
C2 0.064 0.436 -0.001
N3 -1.197 -0.168 -0.104
H4 1.321 -1.292 0.028
H5 2.182 0.374 0.002
H6 0.030 1.532 -0.017
H7 -1.174 -1.154 0.154
H8 -1.901 0.306 0.457

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.35032.45561.09421.09042.12142.61323.2269
C21.35031.40252.13722.11881.09642.02112.0225
N32.45561.40252.76093.42422.09871.01891.0177
H41.09422.13722.76091.87573.10532.50223.6228
H51.09042.11883.42421.87572.44353.69064.1093
H62.12141.09642.09873.10532.44352.94822.3360
H72.61322.02111.01892.50223.69062.94821.6593
H83.22692.02251.01773.62284.10932.33601.6593

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.255 C1 C2 H6 119.887
C2 C1 H4 121.568 C2 C1 H5 120.103
C2 N3 H7 112.197 C2 N3 H8 112.400
N3 C2 H6 113.687 H4 C1 H5 118.315
H7 N3 H8 109.121
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability