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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/3-21G*
 hartrees
Energy at 0K-169.890176
Energy at 298.15K 
HF Energy-169.782231
Nuclear repulsion energy80.689821
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=FULLultrafine/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 3569 3569 0.44      
2 A 3475 3475 3.37      
3 A 3466 3466 0.59      
4 A 3167 3167 29.29      
5 A 3066 3066 67.32      
6 A 1751 1751 22.78      
7 A 1574 1574 0.49      
8 A 1451 1451 24.30      
9 A 1426 1426 0.64      
10 A 1392 1392 4.97      
11 A 1180 1180 20.24      
12 A 1097 1097 38.67      
13 A 941 941 177.98      
14 A 911 911 6.13      
15 A 683 683 243.57      
16 A 451 451 46.38      
17 A 437 437 173.73      
18 A 334 334 73.72      

Unscaled Zero Point Vibrational Energy (zpe) 15184.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15184.7 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=FULLultrafine/3-21G*
ABC
1.27300 0.30255 0.27339

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.240 -0.171 -0.025
C2 -0.020 0.540 0.053
O3 -1.247 -0.256 -0.114
H4 1.363 -0.680 -0.899
H5 1.446 -0.760 0.781
H6 -0.033 1.087 1.001
H7 -0.072 1.253 -0.767
H8 -1.288 -0.892 0.650

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44892.49011.01881.01912.06332.07382.7139
C21.44891.47242.07582.09061.09511.08802.0041
O32.49011.47242.75892.88262.12682.02150.9945
H41.01882.07582.75891.68352.94702.41163.0778
H51.01912.09062.88261.68352.37702.95892.7408
H62.06331.09512.12682.94702.37701.77682.3704
H72.07381.08802.02152.41162.95891.77682.8442
H82.71392.00410.99453.07782.74082.37042.8442

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.938 N1 C2 H6 107.586
N1 C2 H7 108.836 C2 N1 H4 113.386
C2 N1 H5 114.673 C2 O3 H8 107.062
O3 C2 H6 111.004 O3 C2 H7 103.255
H4 N1 H5 111.400 H6 C2 H7 108.960
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability