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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-169.472829
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 3371 0.37      
2 A 3447 3313 5.37      
3 A 3410 3277 1.50      
4 A 3117 2996 28.27      
5 A 3023 2906 59.80      
6 A 1759 1690 20.43      
7 A 1569 1508 0.62      
8 A 1447 1390 27.62      
9 A 1424 1369 0.05      
10 A 1402 1347 3.44      
11 A 1180 1134 14.21      
12 A 1093 1051 29.63      
13 A 957 920 177.39      
14 A 907 871 10.67      
15 A 743 714 222.63      
16 A 450 433 47.52      
17 A 436 419 170.17      
18 A 338 325 63.23      

Unscaled Zero Point Vibrational Energy (zpe) 15103.6 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 14516.1 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