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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CID/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CID/cc-pVDZ
 hartrees
Energy at 0K-170.564792
Energy at 298.15K-170.571498
HF Energy-170.090759
Nuclear repulsion energy82.556192
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 CID/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 3981 3678 26.15      
2 A 3693 3413 1.23      
3 A 3609 3334 0.43      
4 A 3221 2976 38.87      
5 A 3133 2895 70.57      
6 A 1720 1589 21.92      
7 A 1555 1437 0.61      
8 A 1486 1373 62.66      
9 A 1444 1334 1.06      
10 A 1435 1326 3.04      
11 A 1216 1123 37.63      
12 A 1173 1084 44.69      
13 A 1113 1029 204.78      
14 A 948 876 3.21      
15 A 925 854 119.45      
16 A 499 461 51.09      
17 A 423 391 102.30      
18 A 315 291 65.31      

Unscaled Zero Point Vibrational Energy (zpe) 15943.9 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 14732.1 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 CID/cc-pVDZ
ABC
1.28194 0.32419 0.29036

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.225 -0.154 -0.019
C2 -0.037 0.536 0.048
O3 -1.187 -0.266 -0.116
H4 1.248 -0.716 -0.866
H5 1.304 -0.810 0.754
H6 -0.073 1.087 1.001
H7 -0.079 1.267 -0.767
H8 -1.252 -0.838 0.650

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44022.41621.01621.01632.06512.06862.6546
C21.44021.41132.01342.02721.10121.09551.9302
O32.41621.41132.58732.69402.07772.00070.9578
H41.01622.01342.58731.62302.91172.38772.9257
H51.01632.02722.69401.62302.35692.92212.5580
H62.06511.10122.07772.91172.35691.77722.2841
H72.06861.09552.00072.38772.92211.77722.7956
H82.65461.93020.95782.92572.55802.28412.7956

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.846 N1 C2 H6 107.956
N1 C2 H7 108.573 C2 N1 H4 108.878
C2 N1 H5 110.034 C2 O3 H8 107.571
O3 C2 H6 110.973 O3 C2 H7 105.204
H4 N1 H5 105.982 H6 C2 H7 108.004
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability