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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-170.673883
Energy at 298.15K-170.680584
HF Energy-170.109909
Nuclear repulsion energy82.329285
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/6-311G*
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 3846 3642 12.78      
2 A 3665 3471 1.81      
3 A 3565 3376 0.53      
4 A 3196 3027 29.66      
5 A 3093 2930 61.65      
6 A 1751 1658 40.20      
7 A 1545 1463 0.19      
8 A 1468 1390 44.90      
9 A 1432 1356 1.57      
10 A 1415 1340 2.02      
11 A 1203 1139 28.89      
12 A 1141 1081 24.88      
13 A 1056 1000 270.46      
14 A 938 888 3.18      
15 A 890 843 162.62      
16 A 491 465 63.34      
17 A 445 421 125.80      
18 A 329 311 76.97      

Unscaled Zero Point Vibrational Energy (zpe) 15733.0 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 14900.7 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/6-311G*
ABC
1.29193 0.31962 0.28739

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.226 -0.159 -0.022
C2 -0.032 0.535 0.048
O3 -1.200 -0.262 -0.113
H4 1.268 -0.711 -0.869
H5 1.349 -0.779 0.768
H6 -0.062 1.079 0.998
H7 -0.080 1.253 -0.770
H8 -1.269 -0.841 0.650

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43812.42941.01191.01182.05682.06332.6724
C21.43811.42362.02032.03811.09531.08861.9466
O32.42941.42362.61952.74602.08061.99520.9606
H41.01192.02032.61951.64052.90812.38352.9601
H51.01182.03812.74601.64052.34472.92162.6217
H62.05681.09532.08062.90812.34471.77632.2948
H72.06331.08861.99522.38352.92161.77632.7956
H82.67241.94660.96062.96012.62172.29482.7956

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.195 N1 C2 H6 107.800
N1 C2 H7 108.703 C2 N1 H4 109.881
C2 N1 H5 111.405 C2 O3 H8 107.885
O3 C2 H6 110.711 O3 C2 H7 104.364
H4 N1 H5 108.317 H6 C2 H7 108.846
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability