return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-170.952498
Energy at 298.15K 
HF Energy-170.754332
Nuclear repulsion energy82.330087
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/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 3847 3847 15.35      
2 A 3620 3620 1.86      
3 A 3532 3532 0.55      
4 A 3140 3140 28.62      
5 A 3058 3058 57.21      
6 A 1686 1686 21.44      
7 A 1527 1527 0.13      
8 A 1443 1443 39.50      
9 A 1407 1407 0.88      
10 A 1394 1394 4.14      
11 A 1181 1181 20.43      
12 A 1119 1119 23.15      
13 A 1033 1033 223.08      
14 A 922 922 3.38      
15 A 851 851 142.61      
16 A 480 480 45.07      
17 A 407 407 97.65      
18 A 298 298 58.11      

Unscaled Zero Point Vibrational Energy (zpe) 15473.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15473.1 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/6-31G(2df,p)
ABC
1.28881 0.32019 0.28746

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.228 -0.157 -0.022
C2 -0.034 0.536 0.047
O3 -1.198 -0.264 -0.113
H4 1.259 -0.723 -0.862
H5 1.338 -0.786 0.765
H6 -0.064 1.086 0.993
H7 -0.080 1.256 -0.770
H8 -1.262 -0.840 0.652

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44052.42971.01341.01332.06052.06562.6682
C21.44051.42142.02052.03521.09541.09051.9412
O32.42971.42142.60962.73382.08141.99770.9607
H41.01342.02052.60961.62952.91012.39202.9432
H51.01332.03522.73381.62952.35002.92172.6026
H62.06051.09542.08142.91012.35001.77192.2937
H72.06561.09051.99772.39202.92171.77192.7955
H82.66821.94120.96072.94322.60262.29372.7955

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.201 N1 C2 H6 107.912
N1 C2 H7 108.613 C2 N1 H4 109.623
C2 N1 H5 110.878 C2 O3 H8 107.581
O3 C2 H6 110.919 O3 C2 H7 104.602
H4 N1 H5 107.031 H6 C2 H7 108.312
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability