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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CISD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CISD/Def2TZVPP
 hartrees
Energy at 0K-170.734934
Energy at 298.15K-170.741557
HF Energy-170.156036
Nuclear repulsion energy82.993261
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/Def2TZVPP
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 4027 4027 35.25      
2 A 3745 3745 6.14      
3 A 3658 3658 2.82      
4 A 3230 3230 27.52      
5 A 3155 3155 52.66      
6 A 1732 1732 29.76      
7 A 1579 1579 0.06      
8 A 1493 1493 42.32      
9 A 1451 1451 0.15      
10 A 1434 1434 8.94      
11 A 1214 1214 43.49      
12 A 1162 1162 41.15      
13 A 1094 1094 212.58      
14 A 948 948 3.54      
15 A 863 863 147.30      
16 A 502 502 48.65      
17 A 394 394 90.52      
18 A 286 286 77.10      

Unscaled Zero Point Vibrational Energy (zpe) 15983.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15983.3 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 CISD/Def2TZVPP
ABC
1.30599 0.32548 0.29203

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.215 -0.158 -0.019
C2 -0.035 0.534 0.048
O3 -1.186 -0.264 -0.115
H4 1.282 -0.693 -0.864
H5 1.339 -0.781 0.756
H6 -0.076 1.070 0.990
H7 -0.077 1.253 -0.757
H8 -1.273 -0.836 0.637

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.42962.40511.00261.00242.04682.05102.6608
C21.42961.41012.01722.02961.08481.08021.9387
O32.40511.41012.61472.72102.05691.98580.9489
H41.00262.01722.61471.62332.89592.37672.9667
H51.00242.02962.72101.62332.34172.90462.6157
H62.04681.08482.05692.89592.34171.75612.2786
H72.05101.08021.98582.37672.90461.75612.7820
H82.66081.93870.94892.96672.61572.27862.7820

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.766 N1 C2 H6 108.204
N1 C2 H7 108.818 C2 N1 H4 110.853
C2 N1 H5 111.943 C2 O3 H8 108.976
O3 C2 H6 110.395 O3 C2 H7 104.997
H4 N1 H5 108.131 H6 C2 H7 108.423
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability