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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at MP2/Def2TZVPP
 hartrees
Energy at 0K-170.790818
Energy at 298.15K-170.797381
HF Energy-170.154826
Nuclear repulsion energy82.370601
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/Def2TZVPP
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 3858 3671 29.36      
2 A 3651 3474 7.33      
3 A 3551 3379 2.80      
4 A 3180 3025 21.54      
5 A 3096 2946 45.91      
6 A 1668 1587 26.70      
7 A 1527 1453 0.04      
8 A 1438 1368 31.04      
9 A 1403 1335 1.13      
10 A 1381 1314 5.84      
11 A 1178 1121 34.73      
12 A 1123 1069 26.71      
13 A 1023 974 226.27      
14 A 920 876 3.83      
15 A 824 784 148.29      
16 A 483 459 48.47      
17 A 396 377 87.80      
18 A 284 270 72.42      

Unscaled Zero Point Vibrational Energy (zpe) 15492.2 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 14740.8 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 MP2/Def2TZVPP
ABC
1.29297 0.31990 0.28749

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.224 -0.159 -0.021
C2 -0.029 0.536 0.048
O3 -1.200 -0.263 -0.115
H4 1.276 -0.709 -0.867
H5 1.344 -0.786 0.763
H6 -0.065 1.076 0.995
H7 -0.076 1.254 -0.765
H8 -1.271 -0.837 0.652

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43512.42831.01081.01042.05402.05932.6721
C21.43511.42662.02292.03571.09011.08541.9474
O32.42831.42662.62612.74142.07591.99620.9607
H41.01082.02292.62611.63312.90712.38562.9687
H51.01042.03572.74141.63312.34642.91722.6180
H62.05401.09012.07592.90712.34641.76862.2868
H72.05931.08541.99622.38562.91721.76862.7941
H82.67211.94740.96072.96872.61802.28682.7941

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.112 N1 C2 H6 108.080
N1 C2 H7 108.783 C2 N1 H4 110.395
C2 N1 H5 111.515 C2 O3 H8 107.723
O3 C2 H6 110.435 O3 C2 H7 104.431
H4 N1 H5 107.798 H6 C2 H7 108.769
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability