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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP3/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 MP3/cc-pVDZ
 hartrees
Energy at 0K-170.620547
Energy at 298.15K-170.627221
HF Energy-170.089761
Nuclear repulsion energy82.176049
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 MP3/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 3895 3692 18.04      
2 A 3616 3427 0.40      
3 A 3533 3349 0.72      
4 A 3165 3000 37.07      
5 A 3078 2918 68.05      
6 A 1685 1597 19.06      
7 A 1522 1442 0.63      
8 A 1458 1382 58.78      
9 A 1416 1343 1.96      
10 A 1410 1337 1.73      
11 A 1196 1133 24.62      
12 A 1151 1091 35.53      
13 A 1090 1033 207.29      
14 A 931 882 3.85      
15 A 914 866 109.61      
16 A 489 463 51.38      
17 A 419 398 99.96      
18 A 313 297 59.76      

Unscaled Zero Point Vibrational Energy (zpe) 15639.9 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 14825.1 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 MP3/cc-pVDZ
ABC
1.26978 0.32137 0.28780

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.232 -0.155 -0.020
C2 -0.037 0.539 0.048
O3 -1.193 -0.267 -0.116
H4 1.237 -0.727 -0.867
H5 1.297 -0.817 0.756
H6 -0.070 1.094 1.005
H7 -0.079 1.272 -0.772
H8 -1.246 -0.839 0.658

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44802.42971.02231.02252.07422.07822.6586
C21.44801.41802.01562.02971.10671.10091.9312
O32.42971.41802.58502.69502.08982.00980.9635
H41.02232.01562.58501.62662.91982.39492.9158
H51.02252.02972.69501.62662.36212.93112.5447
H62.07421.10672.08982.91982.36211.78612.2886
H72.07821.10092.00982.39492.93111.78612.8039
H82.65861.93120.96352.91582.54472.28862.8039

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.937 N1 C2 H6 107.827
N1 C2 H7 108.471 C2 N1 H4 108.128
C2 N1 H5 109.276 C2 O3 H8 106.817
O3 C2 H6 111.138 O3 C2 H7 105.165
H4 N1 H5 105.404 H6 C2 H7 108.013
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability