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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CCD/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 CCD/3-21G*
 hartrees
Energy at 0K-169.461877
Energy at 298.15K-169.468469
HF Energy-169.122340
Nuclear repulsion energy80.429511
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/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 3527 3374 0.34      
2 A 3483 3331 4.47      
3 A 3430 3280 1.36      
4 A 3127 2991 28.27      
5 A 3036 2904 58.30      
6 A 1766 1689 21.44      
7 A 1575 1506 0.59      
8 A 1453 1390 27.34      
9 A 1430 1368 0.05      
10 A 1409 1348 3.86      
11 A 1188 1136 14.03      
12 A 1103 1055 28.83      
13 A 975 933 175.97      
14 A 911 871 10.05      
15 A 747 715 222.82      
16 A 454 434 50.99      
17 A 433 414 164.01      
18 A 337 322 67.47      

Unscaled Zero Point Vibrational Energy (zpe) 15191.2 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 14530.4 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 CCD/3-21G*
ABC
1.25506 0.30158 0.27195

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.250 -0.170 -0.022
C2 -0.024 0.545 0.054
O3 -1.245 -0.260 -0.117
H4 1.350 -0.684 -0.900
H5 1.416 -0.790 0.774
H6 -0.043 1.093 1.007
H7 -0.070 1.264 -0.769
H8 -1.300 -0.884 0.654

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.46312.49781.02241.02302.07982.08652.7330
C21.46311.47192.07632.09181.09991.09322.0076
O32.49781.47192.74342.85492.13042.03200.9933
H41.02242.07632.74341.67882.95592.41423.0788
H51.02302.09182.85491.67882.39292.96732.7197
H62.07981.09992.13042.95592.39291.78492.3690
H72.08651.09322.03202.41422.96731.78492.8553
H82.73302.00760.99333.07882.71972.36902.8553

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.646 N1 C2 H6 107.631
N1 C2 H7 108.544 C2 N1 H4 112.093
C2 N1 H5 113.385 C2 O3 H8 107.454
O3 C2 H6 111.032 O3 C2 H7 103.791
H4 N1 H5 110.324 H6 C2 H7 108.947
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability