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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP3/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/cc-pVTZ
 hartrees
Energy at 0K-170.801947
Energy at 298.15K-170.808551
HF Energy-170.147229
Nuclear repulsion energy82.572038
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/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 3930 3713 26.22      
2 A 3656 3454 3.07      
3 A 3571 3374 1.60      
4 A 3167 2992 26.26      
5 A 3092 2921 51.36      
6 A 1692 1599 26.03      
7 A 1541 1455 0.06      
8 A 1456 1376 43.19      
9 A 1419 1341 0.42      
10 A 1407 1329 4.92      
11 A 1192 1126 30.04      
12 A 1140 1077 37.09      
13 A 1071 1012 206.41      
14 A 927 876 3.64      
15 A 860 813 139.02      
16 A 491 464 46.32      
17 A 392 371 92.07      
18 A 287 271 67.50      

Unscaled Zero Point Vibrational Energy (zpe) 15646.1 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 14780.9 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/cc-pVTZ
ABC
1.29261 0.32234 0.28911

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.224 -0.157 -0.020
C2 -0.035 0.536 0.047
O3 -1.193 -0.264 -0.114
H4 1.267 -0.710 -0.863
H5 1.331 -0.789 0.759
H6 -0.071 1.079 0.992
H7 -0.078 1.258 -0.762
H8 -1.263 -0.841 0.644

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43862.42081.00921.00912.05682.06102.6631
C21.43861.41692.01942.03211.09031.08561.9394
O32.42081.41692.60982.72222.07041.99490.9557
H41.00922.01942.60981.62592.90432.38572.9480
H51.00912.03212.72221.62592.34742.91392.5972
H62.05681.09032.07042.90432.34741.76392.2864
H72.06101.08561.99492.38572.91391.76392.7908
H82.66311.93940.95572.94802.59722.28642.7908

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.933 N1 C2 H6 108.049
N1 C2 H7 108.662 C2 N1 H4 109.933
C2 N1 H5 111.023 C2 O3 H8 108.074
O3 C2 H6 110.663 O3 C2 H7 104.950
H4 N1 H5 107.343 H6 C2 H7 108.325
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability