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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-169.431628
Energy at 298.15K-169.438242
HF Energy-169.123846
Nuclear repulsion energy80.854381
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 CID/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 3623 3371 0.41      
2 A 3600 3350 1.03      
3 A 3524 3279 0.34      
4 A 3195 2973 30.44      
5 A 3103 2888 61.06      
6 A 1793 1668 24.76      
7 A 1605 1494 0.58      
8 A 1481 1378 28.46      
9 A 1454 1353 0.15      
10 A 1428 1329 6.26      
11 A 1204 1120 17.81      
12 A 1120 1042 34.80      
13 A 1002 932 188.20      
14 A 927 862 8.51      
15 A 743 692 242.75      
16 A 462 430 55.99      
17 A 434 404 161.51      
18 A 336 312 78.31      

Unscaled Zero Point Vibrational Energy (zpe) 15516.4 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 14438.0 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 CID/3-21G*
ABC
1.26839 0.30470 0.27472

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.240 -0.171 -0.022
C2 -0.025 0.543 0.053
O3 -1.238 -0.259 -0.115
H4 1.361 -0.672 -0.897
H5 1.428 -0.774 0.774
H6 -0.046 1.086 1.003
H7 -0.071 1.260 -0.764
H8 -1.299 -0.889 0.641

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.45462.48181.01581.01622.06982.07702.7204
C21.45461.46392.07392.08901.09441.08782.0040
O32.48181.46392.74582.85682.11702.02250.9856
H41.01582.07392.74581.67562.94642.40803.0802
H51.01622.08902.85681.67562.38392.95712.7318
H62.06981.09442.11702.94642.38391.77542.3664
H72.07701.08782.02252.40802.95711.77542.8452
H82.72042.00400.98563.08022.73182.36642.8452

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.499 N1 C2 H6 107.746
N1 C2 H7 108.704 C2 N1 H4 112.970
C2 N1 H5 114.266 C2 O3 H8 108.207
O3 C2 H6 110.864 O3 C2 H7 103.885
H4 N1 H5 111.098 H6 C2 H7 108.902
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability