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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-170.570588
Energy at 298.15K-170.577235
HF Energy-170.066147
Nuclear repulsion energy81.936776
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 QCISD/6-31G*
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 3752 3573 10.51      
2 A 3580 3410 0.41      
3 A 3490 3324 0.68      
4 A 3158 3007 32.49      
5 A 3070 2924 59.02      
6 A 1733 1651 27.98      
7 A 1560 1485 0.30      
8 A 1459 1390 51.75      
9 A 1424 1356 0.72      
10 A 1416 1348 1.71      
11 A 1195 1138 22.03      
12 A 1142 1087 19.06      
13 A 1064 1013 260.97      
14 A 931 887 3.52      
15 A 903 860 138.08      
16 A 483 460 51.34      
17 A 426 406 122.54      
18 A 313 298 76.08      

Unscaled Zero Point Vibrational Energy (zpe) 15549.1 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 14807.4 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 QCISD/6-31G*
ABC
1.27110 0.31804 0.28553

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.233 -0.159 -0.019
C2 -0.031 0.540 0.048
O3 -1.200 -0.266 -0.119
H4 1.261 -0.716 -0.873
H5 1.324 -0.810 0.761
H6 -0.067 1.087 1.001
H7 -0.074 1.263 -0.771
H8 -1.288 -0.825 0.671

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44582.43701.02021.02042.06952.07252.6975
C21.44581.42962.02392.04131.09921.09351.9576
O32.43701.42962.61272.72742.09012.00800.9719
H41.02022.02392.61271.63812.92032.38982.9825
H51.02042.04132.72741.63812.36482.93252.6136
H62.06951.09922.09012.92032.36481.78042.2928
H72.07251.09352.00802.38982.93251.78042.8136
H82.69751.95760.97192.98252.61362.29282.8136

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.887 N1 C2 H6 108.037
N1 C2 H7 108.607 C2 N1 H4 109.096
C2 N1 H5 110.538 C2 O3 H8 107.678
O3 C2 H6 110.808 O3 C2 H7 104.684
H4 N1 H5 106.792 H6 C2 H7 108.574
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability