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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-170.347019
Energy at 298.15K-170.353544
HF Energy-169.994956
Nuclear repulsion energy80.452820
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/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 3653 3520 2.26      
2 A 3605 3474 2.17      
3 A 3539 3410 1.16      
4 A 3129 3015 28.93      
5 A 3032 2921 56.65      
6 A 1750 1686 34.40      
7 A 1547 1491 0.20      
8 A 1437 1385 28.76      
9 A 1402 1351 2.30      
10 A 1376 1326 3.73      
11 A 1169 1127 49.17      
12 A 1116 1076 28.41      
13 A 923 889 219.55      
14 A 903 870 7.19      
15 A 697 671 277.93      
16 A 454 438 48.11      
17 A 430 414 146.68      
18 A 313 302 126.64      

Unscaled Zero Point Vibrational Energy (zpe) 15237.1 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 14682.5 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/6-31G
ABC
1.25993 0.30078 0.27165

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.236 -0.181 -0.022
C2 -0.013 0.546 0.050
O3 -1.248 -0.260 -0.114
H4 1.400 -0.667 -0.898
H5 1.479 -0.741 0.791
H6 -0.046 1.093 1.007
H7 -0.073 1.260 -0.779
H8 -1.354 -0.872 0.645

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44712.48761.01561.01582.07962.08882.7625
C21.44711.48442.08962.10451.10251.09572.0406
O32.48761.48442.79142.91342.12932.03320.9808
H41.01562.08962.79141.69252.96932.42793.1632
H51.01582.10452.91341.69252.39442.97882.8398
H62.07961.10252.12932.96932.39441.79402.3885
H72.08881.09572.03322.42792.97881.79402.8661
H82.76252.04060.98083.16322.83982.38852.8661

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.107 N1 C2 H6 108.551
N1 C2 H7 109.685 C2 N1 H4 114.971
C2 N1 H5 116.311 C2 O3 H8 110.058
O3 C2 H6 109.916 O3 C2 H7 102.965
H4 N1 H5 112.849 H6 C2 H7 109.396
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability