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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-170.604246
Energy at 298.15K-170.610921
HF Energy-170.089484
Nuclear repulsion energy82.120745
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-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 3844 3653 20.53      
2 A 3616 3437 1.21      
3 A 3519 3344 0.52      
4 A 3181 3023 34.41      
5 A 3082 2929 67.63      
6 A 1669 1587 19.13      
7 A 1517 1441 0.46      
8 A 1443 1371 48.26      
9 A 1407 1338 2.01      
10 A 1393 1324 1.56      
11 A 1188 1130 25.52      
12 A 1141 1084 23.77      
13 A 1061 1009 231.45      
14 A 928 882 3.86      
15 A 896 851 116.77      
16 A 484 460 53.49      
17 A 431 410 100.36      
18 A 319 303 58.77      

Unscaled Zero Point Vibrational Energy (zpe) 15559.0 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 14787.3 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-pVDZ
ABC
1.27438 0.32017 0.28713

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.233 -0.155 -0.021
C2 -0.034 0.537 0.048
O3 -1.198 -0.264 -0.115
H4 1.236 -0.731 -0.867
H5 1.303 -0.814 0.758
H6 -0.062 1.092 1.004
H7 -0.078 1.266 -0.773
H8 -1.243 -0.838 0.662

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44472.43461.02261.02262.06912.07422.6570
C21.44471.42262.01362.02821.10541.09931.9310
O32.43461.42262.58902.70462.09322.00780.9670
H41.02262.01362.58901.62772.91602.39202.9136
H51.02262.02822.70461.62772.35672.92842.5470
H62.06911.10542.09322.91602.35671.78552.2880
H72.07421.09932.00782.39202.92841.78552.8010
H82.65701.93100.96702.91362.54702.28802.8010

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.218 N1 C2 H6 107.719
N1 C2 H7 108.474 C2 N1 H4 108.175
C2 N1 H5 109.388 C2 O3 H8 106.250
O3 C2 H6 111.171 O3 C2 H7 104.800
H4 N1 H5 105.469 H6 C2 H7 108.165
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability