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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP3=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 MP3=FULL/6-31+G**
 hartrees
Energy at 0K-133.573512
Energy at 298.15K-133.578959
HF Energy-133.081649
Nuclear repulsion energy71.475814
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 MP3=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 3774 3516 15.10      
2 A 3665 3415 11.37      
3 A 3358 3128 12.63      
4 A 3274 3050 8.44      
5 A 3254 3031 8.29      
6 A 1774 1652 139.05      
7 A 1710 1593 30.93      
8 A 1504 1401 2.92      
9 A 1373 1279 6.87      
10 A 1322 1231 39.24      
11 A 1102 1026 15.82      
12 A 1012 943 34.26      
13 A 986 919 4.27      
14 A 802 748 76.75      
15 A 752 701 130.98      
16 A 646 602 193.81      
17 A 470 438 3.65      
18 A 331 309 49.36      

Unscaled Zero Point Vibrational Energy (zpe) 15554.2 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 14490.3 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 MP3=FULL/6-31+G**
ABC
1.87616 0.33414 0.28627

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.251 -0.200 0.018
C2 0.071 0.436 -0.001
N3 -1.191 -0.168 -0.091
H4 1.324 -1.278 0.026
H5 2.171 0.359 0.001
H6 0.033 1.517 -0.023
H7 -1.197 -1.153 0.125
H8 -1.922 0.317 0.403

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.34002.44411.08091.07682.10522.62853.2372
C21.34001.40172.12312.10141.08232.03622.0367
N32.44411.40172.75123.40412.08391.00821.0068
H41.08092.12312.75121.84363.07932.52553.6361
H51.07682.10143.40411.84362.43153.69354.1126
H62.10521.08232.08393.07932.43152.94332.3329
H72.62852.03621.00822.52553.69352.94331.6625
H83.23722.03671.00683.63614.11262.33291.6625

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.089 C1 C2 H6 120.328
C2 C1 H4 122.198 C2 C1 H5 120.402
C2 N3 H7 114.340 C2 N3 H8 114.485
N3 C2 H6 113.427 H4 C1 H5 117.384
H7 N3 H8 111.194
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability