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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2=FULL/3-21G*

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/3-21G*
 hartrees
Energy at 0K-169.445477
Energy at 298.15K-169.452081
HF Energy-169.122478
Nuclear repulsion energy80.417476
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/3-21G*
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 3578 3392 0.42      
2 A 3494 3312 2.59      
3 A 3471 3290 0.53      
4 A 3186 3020 29.38      
5 A 3083 2923 62.21      
6 A 1772 1680 22.33      
7 A 1593 1510 0.69      
8 A 1465 1389 25.20      
9 A 1438 1363 0.32      
10 A 1406 1333 4.02      
11 A 1189 1127 15.74      
12 A 1103 1046 34.04      
13 A 953 904 179.80      
14 A 917 869 11.19      
15 A 732 694 240.03      
16 A 455 432 39.50      
17 A 444 421 178.62      
18 A 345 327 67.56      

Unscaled Zero Point Vibrational Energy (zpe) 15311.7 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 14515.5 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=FULL/3-21G*
ABC
1.26393 0.30015 0.27114

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.249 -0.171 -0.023
C2 -0.021 0.543 0.054
O3 -1.251 -0.258 -0.116
H4 1.359 -0.680 -0.900
H5 1.430 -0.780 0.775
H6 -0.036 1.087 1.005
H7 -0.069 1.257 -0.767
H8 -1.297 -0.884 0.654

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.45892.50311.01991.02032.07182.08062.7290
C21.45891.47792.07632.09161.09611.08892.0068
O32.50311.47792.75802.87252.13152.02910.9939
H41.01992.07632.75801.68012.94972.40993.0842
H51.02032.09162.87251.68012.38482.96192.7308
H62.07181.09612.13152.94972.38481.78092.3667
H72.08061.08892.02912.40992.96191.78092.8486
H82.72902.00680.99393.08422.73082.36672.8486

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.925 N1 C2 H6 107.515
N1 C2 H7 108.623 C2 N1 H4 112.575
C2 N1 H5 113.882 C2 O3 H8 106.924
O3 C2 H6 110.937 O3 C2 H7 103.426
H4 N1 H5 110.873 H6 C2 H7 109.180
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability