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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-170.618534
Energy at 298.15K-170.625142
HF Energy-170.092415
Nuclear repulsion energy82.067101
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/6-31+G**
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 3871 3636 26.22      
2 A 3714 3489 9.58      
3 A 3600 3381 2.42      
4 A 3241 3044 23.06      
5 A 3144 2953 47.62      
6 A 1707 1603 41.55      
7 A 1559 1464 0.05      
8 A 1452 1364 42.13      
9 A 1415 1329 1.46      
10 A 1381 1297 3.42      
11 A 1182 1110 54.20      
12 A 1123 1054 24.75      
13 A 1014 953 258.43      
14 A 924 868 3.06      
15 A 826 776 171.21      
16 A 483 453 53.09      
17 A 417 391 110.26      
18 A 307 288 92.77      

Unscaled Zero Point Vibrational Energy (zpe) 15679.7 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 14726.4 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/6-31+G**
ABC
1.29063 0.31654 0.28490

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.225 -0.162 -0.022
C2 -0.026 0.537 0.049
O3 -1.209 -0.261 -0.114
H4 1.296 -0.703 -0.874
H5 1.376 -0.773 0.770
H6 -0.061 1.073 0.998
H7 -0.077 1.251 -0.767
H8 -1.286 -0.850 0.647

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43492.43751.01201.01162.05422.06142.6883
C21.43491.43632.03432.05031.09031.08521.9679
O32.43751.43632.65502.77982.08141.99800.9658
H41.01202.03432.65501.64802.91572.39113.0008
H51.01162.05032.77981.64802.35082.92812.6666
H62.05421.09032.08142.91572.35081.77382.3074
H72.06141.08521.99802.39112.92811.77382.8066
H82.68831.96790.96583.00082.66662.30742.8066

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.195 N1 C2 H6 108.099
N1 C2 H7 108.981 C2 N1 H4 111.308
C2 N1 H5 112.729 C2 O3 H8 108.428
O3 C2 H6 110.175 O3 C2 H7 103.951
H4 N1 H5 109.053 H6 C2 H7 109.244
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability