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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CCSD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-170.715032
Energy at 298.15K-170.721654
HF Energy-170.095216
Nuclear repulsion energy82.417659
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 CCSD/6-31G(2df,p)
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 3897 3685 18.96      
2 A 3641 3443 2.15      
3 A 3555 3361 0.78      
4 A 3164 2992 26.44      
5 A 3086 2918 49.94      
6 A 1704 1611 24.14      
7 A 1546 1462 0.19      
8 A 1461 1381 44.73      
9 A 1422 1344 0.74      
10 A 1414 1337 3.39      
11 A 1194 1129 20.46      
12 A 1141 1078 27.53      
13 A 1073 1015 212.24      
14 A 929 878 3.39      
15 A 882 834 133.14      
16 A 485 458 44.81      
17 A 405 383 102.40      
18 A 298 282 59.94      

Unscaled Zero Point Vibrational Energy (zpe) 15647.1 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 14794.4 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 CCSD/6-31G(2df,p)
ABC
1.28428 0.32175 0.28855

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.228 -0.156 -0.020
C2 -0.036 0.537 0.047
O3 -1.192 -0.267 -0.115
H4 1.252 -0.721 -0.862
H5 1.321 -0.795 0.761
H6 -0.071 1.086 0.994
H7 -0.079 1.259 -0.770
H8 -1.264 -0.829 0.658

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44352.42451.01371.01362.06392.06732.6684
C21.44351.41722.01712.03191.09541.09071.9353
O32.42451.41722.59592.71372.07761.99850.9584
H41.01372.01712.59591.62562.90872.38782.9410
H51.01362.03192.71371.62562.35232.91982.5871
H62.06391.09542.07762.90872.35231.77252.2806
H72.06731.09071.99852.38782.91981.77252.7926
H82.66841.93530.95842.94102.58712.28062.7926

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.888 N1 C2 H6 107.979
N1 C2 H7 108.523 C2 N1 H4 109.092
C2 N1 H5 110.351 C2 O3 H8 107.540
O3 C2 H6 110.917 O3 C2 H7 104.921
H4 N1 H5 106.615 H6 C2 H7 108.352
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability