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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2/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 MP2/cc-pVTZ
 hartrees
Energy at 0K-170.784267
Energy at 298.15K-170.790858
HF Energy-170.146638
Nuclear repulsion energy82.373249
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/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 3856 3661 27.63      
2 A 3642 3458 5.36      
3 A 3543 3364 2.10      
4 A 3173 3012 23.29      
5 A 3089 2933 49.28      
6 A 1669 1584 25.48      
7 A 1530 1452 0.04      
8 A 1435 1363 32.58      
9 A 1404 1333 1.24      
10 A 1382 1312 4.75      
11 A 1179 1119 30.85      
12 A 1125 1068 25.37      
13 A 1031 979 226.97      
14 A 920 873 3.72      
15 A 839 796 145.36      
16 A 484 459 46.59      
17 A 402 382 90.65      
18 A 289 274 66.95      

Unscaled Zero Point Vibrational Energy (zpe) 15493.9 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 14711.5 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/cc-pVTZ
ABC
1.29273 0.32006 0.28752

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.226 -0.158 -0.021
C2 -0.030 0.536 0.048
O3 -1.200 -0.262 -0.114
H4 1.266 -0.716 -0.864
H5 1.337 -0.787 0.762
H6 -0.064 1.079 0.993
H7 -0.077 1.254 -0.766
H8 -1.264 -0.839 0.652

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43682.42971.01151.01122.05462.06002.6673
C21.43681.42512.01972.03271.09071.08591.9432
O32.42971.42512.61702.73512.07741.99600.9614
H41.01152.01972.61701.62982.90492.38562.9520
H51.01122.03272.73511.62982.34472.91542.6037
H62.05461.09072.07742.90492.34471.76762.2876
H72.06001.08591.99602.38562.91541.76762.7926
H82.66731.94320.96142.95202.60372.28762.7926

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.199 N1 C2 H6 107.982
N1 C2 H7 108.689 C2 N1 H4 109.945
C2 N1 H5 111.075 C2 O3 H8 107.434
O3 C2 H6 110.630 O3 C2 H7 104.486
H4 N1 H5 107.361 H6 C2 H7 108.604
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability