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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP3=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at MP3=FULL/6-311G**
 hartrees
Energy at 0K-170.744049
Energy at 298.15K-170.750749
HF Energy-170.127001
Nuclear repulsion energy82.552968
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/6-311G**
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 3963 3963 18.72      
2 A 3664 3664 0.96      
3 A 3581 3581 0.57      
4 A 3176 3176 33.04      
5 A 3093 3093 62.50      
6 A 1693 1693 27.59      
7 A 1544 1544 0.33      
8 A 1479 1479 54.66      
9 A 1433 1433 0.44      
10 A 1419 1419 2.91      
11 A 1213 1213 22.19      
12 A 1152 1152 45.36      
13 A 1090 1090 205.18      
14 A 942 942 3.82      
15 A 897 897 135.32      
16 A 497 497 62.04      
17 A 422 422 104.09      
18 A 325 325 60.27      

Unscaled Zero Point Vibrational Energy (zpe) 15790.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15790.2 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/6-311G**
ABC
1.28046 0.32394 0.28973

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.222 -0.156 -0.023
C2 -0.038 0.540 0.047
O3 -1.192 -0.265 -0.110
H4 1.251 -0.717 -0.865
H5 1.327 -0.787 0.761
H6 -0.069 1.085 0.998
H7 -0.084 1.264 -0.766
H8 -1.215 -0.868 0.630

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44162.41831.01211.01222.06142.06772.6216
C21.44161.41542.01812.03331.09611.09041.9251
O32.41831.41542.59632.71612.07631.99920.9550
H41.01212.01812.59631.63012.90832.39032.8873
H51.01222.03332.71611.63012.34712.92092.5464
H62.06141.09612.07632.90832.34711.77332.2943
H72.06771.09041.99922.39032.92091.77332.7884
H82.62161.92510.95502.88732.54642.29432.7884

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.649 N1 C2 H6 107.870
N1 C2 H7 108.702 C2 N1 H4 109.420
C2 N1 H5 110.698 C2 O3 H8 107.002
O3 C2 H6 110.886 O3 C2 H7 105.107
H4 N1 H5 107.268 H6 C2 H7 108.396
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability