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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CCSD/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CCSD/aug-cc-pVDZ
 hartrees
Energy at 0K-170.675124
Energy at 298.15K-170.681667
HF Energy-170.107814
Nuclear repulsion energy81.656260
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 CCSD/aug-cc-pVDZ
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 3838 3698 21.62      
2 A 3596 3464 2.52      
3 A 3505 3377 1.88      
4 A 3140 3025 25.12      
5 A 3065 2952 47.38      
6 A 1668 1607 25.24      
7 A 1506 1451 0.08      
8 A 1427 1374 42.50      
9 A 1389 1339 1.08      
10 A 1376 1325 2.78      
11 A 1169 1126 40.14      
12 A 1117 1076 25.29      
13 A 1024 987 216.56      
14 A 913 879 3.54      
15 A 839 808 117.79      
16 A 476 459 41.50      
17 A 388 374 86.22      
18 A 271 261 69.87      

Unscaled Zero Point Vibrational Energy (zpe) 15352.4 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 14790.5 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 CCSD/aug-cc-pVDZ
ABC
1.26654 0.31490 0.28290

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.236 -0.160 -0.019
C2 -0.030 0.541 0.048
O3 -1.207 -0.267 -0.117
H4 1.285 -0.716 -0.873
H5 1.345 -0.801 0.767
H6 -0.071 1.089 1.006
H7 -0.076 1.267 -0.777
H8 -1.299 -0.829 0.662

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44882.44681.02031.02032.07822.08172.7085
C21.44881.43712.03932.05191.10441.09991.9660
O32.44681.43712.64242.75292.09542.01680.9651
H41.02032.03932.64241.64422.93742.40693.0079
H51.02032.05192.75291.64422.37352.94662.6461
H62.07821.10442.09542.93742.37351.79242.3034
H72.08171.09992.01682.40692.94661.79242.8215
H82.70851.96600.96513.00792.64612.30342.8215

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.956 N1 C2 H6 108.209
N1 C2 H7 108.748 C2 N1 H4 110.151
C2 N1 H5 111.224 C2 O3 H8 108.243
O3 C2 H6 110.387 O3 C2 H7 104.515
H4 N1 H5 107.363 H6 C2 H7 108.801
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability