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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-170.614092
Energy at 298.15K-170.620745
HF Energy-170.083999
Nuclear repulsion energy82.275330
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 CCD/6-31G**
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 3917 3672 12.85      
2 A 3680 3451 0.57      
3 A 3585 3361 0.53      
4 A 3207 3007 34.88      
5 A 3120 2925 61.31      
6 A 1725 1617 25.71      
7 A 1574 1475 0.83      
8 A 1473 1381 53.02      
9 A 1433 1343 0.21      
10 A 1425 1336 5.02      
11 A 1198 1124 27.29      
12 A 1151 1080 24.40      
13 A 1078 1011 228.91      
14 A 934 876 4.11      
15 A 893 837 143.83      
16 A 488 458 49.52      
17 A 422 395 115.09      
18 A 307 288 75.71      

Unscaled Zero Point Vibrational Energy (zpe) 15804.0 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 14817.8 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 CCD/6-31G**
ABC
1.28398 0.31997 0.28724

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.229 -0.159 -0.018
C2 -0.032 0.538 0.048
O3 -1.196 -0.265 -0.118
H4 1.263 -0.710 -0.868
H5 1.321 -0.805 0.757
H6 -0.068 1.082 0.995
H7 -0.073 1.259 -0.766
H8 -1.285 -0.820 0.663

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44272.42991.01321.01342.06162.06512.6882
C21.44271.42382.01802.03381.09311.08791.9476
O32.42991.42382.60892.71862.08022.00120.9620
H41.01322.01802.60891.62862.90742.38142.9749
H51.01342.03382.71861.62862.35512.91902.6079
H62.06161.09312.08022.90742.35511.76962.2829
H72.06511.08792.00122.38142.91901.76962.7989
H82.68821.94760.96202.97492.60792.28292.7989

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.919 N1 C2 H6 107.984
N1 C2 H7 108.573 C2 N1 H4 109.266
C2 N1 H5 110.586 C2 O3 H8 107.865
O3 C2 H6 110.797 O3 C2 H7 104.852
H4 N1 H5 106.953 H6 C2 H7 108.465
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability