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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-170.655565
Energy at 298.15K-170.662103
HF Energy-170.107843
Nuclear repulsion energy81.695841
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 MP2=FULL/aug-cc-pVDZ
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 3817 3699 27.16      
2 A 3628 3516 6.88      
3 A 3522 3413 2.62      
4 A 3181 3083 21.21      
5 A 3096 3000 44.19      
6 A 1653 1603 27.13      
7 A 1504 1458 0.12      
8 A 1417 1374 31.92      
9 A 1385 1342 1.90      
10 A 1360 1318 4.26      
11 A 1166 1130 47.77      
12 A 1113 1079 21.96      
13 A 996 965 226.66      
14 A 912 884 3.18      
15 A 810 785 131.23      
16 A 472 458 43.16      
17 A 398 386 86.11      
18 A 275 267 72.04      

Unscaled Zero Point Vibrational Energy (zpe) 15352.2 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 14879.4 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 MP2=FULL/aug-cc-pVDZ
ABC
1.27439 0.31438 0.28282

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.233 -0.161 -0.020
C2 -0.026 0.539 0.048
O3 -1.211 -0.264 -0.116
H4 1.288 -0.716 -0.873
H5 1.355 -0.793 0.769
H6 -0.064 1.085 1.004
H7 -0.075 1.260 -0.777
H8 -1.294 -0.834 0.661

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44292.44831.01901.01872.07052.07512.7030
C21.44291.44082.03752.05041.10131.09681.9668
O32.44831.44082.64962.76572.09542.01220.9672
H41.01902.03752.64961.64572.93202.40263.0060
H51.01872.05042.76571.64572.36642.94182.6522
H62.07051.10132.09542.93202.36641.78932.3050
H72.07511.09682.01222.40262.94181.78932.8173
H82.70301.96680.96723.00602.65222.30502.8173

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.208 N1 C2 H6 108.186
N1 C2 H7 108.815 C2 N1 H4 110.525
C2 N1 H5 111.643 C2 O3 H8 107.910
O3 C2 H6 110.319 O3 C2 H7 104.105
H4 N1 H5 107.736 H6 C2 H7 108.981
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability