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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-169.466245
Energy at 298.15K-169.472836
HF Energy-169.121848
Nuclear repulsion energy80.265322
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 QCISD/3-21G
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 3507 3399 0.37      
2 A 3447 3341 5.37      
3 A 3410 3305 1.50      
4 A 3117 3021 28.27      
5 A 3023 2930 59.80      
6 A 1759 1704 20.43      
7 A 1569 1520 0.62      
8 A 1447 1402 27.62      
9 A 1424 1380 0.05      
10 A 1402 1358 3.44      
11 A 1180 1144 14.21      
12 A 1093 1060 29.63      
13 A 957 928 177.39      
14 A 907 879 10.67      
15 A 743 720 222.63      
16 A 450 436 47.51      
17 A 436 423 170.17      
18 A 338 327 63.23      

Unscaled Zero Point Vibrational Energy (zpe) 15103.6 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 14638.4 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 QCISD/3-21G
ABC
1.25257 0.29992 0.27062

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.253 -0.170 -0.023
C2 -0.023 0.546 0.054
O3 -1.249 -0.260 -0.117
H4 1.350 -0.688 -0.900
H5 1.418 -0.790 0.776
H6 -0.040 1.093 1.008
H7 -0.069 1.263 -0.771
H8 -1.305 -0.880 0.660

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.46542.50511.02351.02422.08122.08872.7407
C21.46541.47692.07812.09361.10041.09362.0108
O32.50511.47692.74782.86132.13522.03460.9956
H41.02352.07812.74781.68032.95772.41633.0856
H51.02422.09362.86131.68032.39332.96972.7261
H62.08121.10042.13522.95772.39331.78722.3691
H72.08871.09362.03462.41632.96971.78722.8577
H82.74072.01080.99563.08562.72612.36912.8577

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.728 N1 C2 H6 107.558
N1 C2 H7 108.545 C2 N1 H4 111.997
C2 N1 H5 113.290 C2 O3 H8 107.224
O3 C2 H6 111.035 O3 C2 H7 103.647
H4 N1 H5 110.284 H6 C2 H7 109.090
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability