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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-170.585616
Energy at 298.15K-170.592336
HF Energy-170.110841
Nuclear repulsion energy82.709458
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 CISD/6-311G*
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 3973 3676 12.69      
2 A 3723 3445 0.89      
3 A 3638 3366 0.43      
4 A 3226 2985 35.45      
5 A 3135 2901 67.42      
6 A 1792 1658 39.94      
7 A 1579 1461 0.10      
8 A 1504 1392 58.97      
9 A 1462 1352 0.79      
10 A 1452 1344 3.45      
11 A 1226 1135 36.06      
12 A 1165 1078 36.45      
13 A 1107 1025 253.28      
14 A 955 884 2.95      
15 A 915 847 158.08      
16 A 503 465 60.63      
17 A 433 401 127.86      
18 A 323 299 81.30      

Unscaled Zero Point Vibrational Energy (zpe) 16055.7 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 14856.4 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 CISD/6-311G*
ABC
1.29676 0.32338 0.29020

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.220 -0.158 -0.020
C2 -0.036 0.535 0.047
O3 -1.190 -0.264 -0.113
H4 1.270 -0.704 -0.865
H5 1.343 -0.779 0.763
H6 -0.071 1.076 0.994
H7 -0.081 1.255 -0.764
H8 -1.271 -0.841 0.640

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43612.41421.00671.00682.05472.06022.6666
C21.43611.41312.01762.03491.09181.08561.9424
O32.41421.41312.60922.72942.06751.99040.9521
H41.00672.01762.60921.63072.90252.38202.9563
H51.00682.03492.72941.63072.34472.91522.6185
H62.05471.09182.06752.90252.34471.76772.2898
H72.06021.08561.99042.38202.91521.76772.7898
H82.66661.94240.95212.95632.61852.28982.7898

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.847 N1 C2 H6 107.977
N1 C2 H7 108.774 C2 N1 H4 110.129
C2 N1 H5 111.608 C2 O3 H8 108.859
O3 C2 H6 110.610 O3 C2 H7 104.851
H4 N1 H5 108.171 H6 C2 H7 108.555
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability