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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP3=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-170.846629
Energy at 298.15K-170.853251
HF Energy-170.147546
Nuclear repulsion energy82.835618
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 MP3=FULL/cc-pVTZ
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 3949 3683 26.63      
2 A 3675 3427 3.64      
3 A 3593 3351 1.73      
4 A 3171 2957 25.65      
5 A 3108 2899 51.08      
6 A 1699 1584 26.99      
7 A 1551 1446 0.04      
8 A 1461 1362 42.58      
9 A 1427 1331 0.27      
10 A 1412 1316 5.68      
11 A 1198 1117 34.53      
12 A 1149 1072 37.29      
13 A 1077 1004 201.65      
14 A 927 865 3.64      
15 A 858 800 144.18      
16 A 497 463 45.91      
17 A 402 375 91.64      
18 A 287 268 70.25      

Unscaled Zero Point Vibrational Energy (zpe) 15719.3 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 14659.8 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 MP3=FULL/cc-pVTZ
ABC
1.30092 0.32446 0.29108

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.218 -0.157 -0.020
C2 -0.034 0.534 0.048
O3 -1.189 -0.263 -0.114
H4 1.267 -0.705 -0.863
H5 1.332 -0.784 0.759
H6 -0.070 1.075 0.989
H7 -0.077 1.253 -0.759
H8 -1.260 -0.840 0.642

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43262.41171.00661.00642.04872.05252.6550
C21.43261.41282.01492.02761.08601.08141.9357
O32.41171.41282.60602.71842.06411.98820.9541
H41.00662.01492.60601.62582.89612.37702.9452
H51.00642.02762.71841.62582.34002.90512.5954
H62.04871.08602.06412.89612.34001.75712.2821
H72.05251.08141.98822.37702.90511.75712.7835
H82.65501.93570.95412.94522.59542.28212.7835

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.901 N1 C2 H6 108.073
N1 C2 H7 108.655 C2 N1 H4 110.165
C2 N1 H5 111.264 C2 O3 H8 108.168
O3 C2 H6 110.702 O3 C2 H7 104.931
H4 N1 H5 107.736 H6 C2 H7 108.319
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability