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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-170.828284
Energy at 298.15K-170.834890
HF Energy-170.147040
Nuclear repulsion energy82.635564
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/cc-pVTZ
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 3875 3678 28.03      
2 A 3660 3475 6.07      
3 A 3564 3384 2.28      
4 A 3176 3015 22.63      
5 A 3105 2948 49.21      
6 A 1674 1590 26.39      
7 A 1539 1461 0.03      
8 A 1439 1366 32.12      
9 A 1411 1339 0.91      
10 A 1387 1317 5.57      
11 A 1185 1125 35.18      
12 A 1133 1076 25.20      
13 A 1037 985 222.35      
14 A 920 874 3.75      
15 A 836 794 150.43      
16 A 489 464 46.02      
17 A 411 390 90.53      
18 A 288 274 69.63      

Unscaled Zero Point Vibrational Energy (zpe) 15563.9 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 14776.4 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 MP2=FULL/cc-pVTZ
ABC
1.30096 0.32218 0.28947

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.220 -0.158 -0.021
C2 -0.030 0.534 0.048
O3 -1.196 -0.261 -0.114
H4 1.266 -0.711 -0.865
H5 1.338 -0.783 0.762
H6 -0.062 1.075 0.990
H7 -0.075 1.249 -0.762
H8 -1.261 -0.838 0.650

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43092.42061.00901.00872.04682.05182.6595
C21.43091.42072.01532.02841.08671.08201.9397
O32.42061.42072.61312.73142.07111.98950.9598
H41.00902.01532.61311.62962.89702.37742.9492
H51.00872.02842.73141.62962.33772.90702.6022
H62.04681.08672.07112.89702.33771.76072.2838
H72.05181.08201.98952.37742.90701.76072.7857
H82.65951.93970.95982.94922.60222.28382.7857

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.171 N1 C2 H6 107.999
N1 C2 H7 108.681 C2 N1 H4 110.175
C2 N1 H5 111.320 C2 O3 H8 107.559
O3 C2 H6 110.679 O3 C2 H7 104.489
H4 N1 H5 107.736 H6 C2 H7 108.566
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability