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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-170.913219
Energy at 298.15K-170.919839
HF Energy-170.745238
Nuclear repulsion energy82.168171
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 B2PLYP=FULL/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 3846 3846 10.55      
2 A 3634 3634 0.75      
3 A 3539 3539 0.50      
4 A 3167 3167 33.83      
5 A 3077 3077 65.30      
6 A 1699 1699 23.73      
7 A 1544 1544 0.43      
8 A 1450 1450 44.98      
9 A 1413 1413 0.83      
10 A 1398 1398 4.72      
11 A 1180 1180 25.02      
12 A 1122 1122 24.57      
13 A 1032 1032 245.00      
14 A 924 924 3.93      
15 A 856 856 156.95      
16 A 480 480 49.81      
17 A 426 426 113.17      
18 A 306 306 70.96      

Unscaled Zero Point Vibrational Energy (zpe) 15545.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15545.2 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 B2PLYP=FULL/6-31G**
ABC
1.28867 0.31821 0.28612

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.230 -0.158 -0.020
C2 -0.031 0.535 0.048
O3 -1.202 -0.263 -0.116
H4 1.269 -0.714 -0.868
H5 1.338 -0.795 0.762
H6 -0.062 1.083 0.995
H7 -0.075 1.256 -0.768
H8 -1.283 -0.827 0.662

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44052.43591.01431.01442.05982.06442.6881
C21.44051.42702.02202.03791.09491.08931.9497
O32.43591.42702.62152.73922.08472.00100.9645
H41.01432.02202.62151.63352.91092.38702.9772
H51.01442.03792.73921.63352.35422.92282.6225
H62.05981.09492.08472.91092.35421.77142.2910
H72.06441.08932.00102.38702.92281.77142.8007
H82.68811.94970.96452.97722.62252.29102.8007

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.309 N1 C2 H6 107.887
N1 C2 H7 108.585 C2 N1 H4 109.687
C2 N1 H5 111.031 C2 O3 H8 107.655
O3 C2 H6 110.833 O3 C2 H7 104.553
H4 N1 H5 107.249 H6 C2 H7 108.396
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability