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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP3=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 MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-170.627410
Energy at 298.15K-170.634087
HF Energy-170.089899
Nuclear repulsion energy82.231056
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=FULL/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3898 3666 18.20      
2 A 3621 3405 0.43      
3 A 3537 3326 0.69      
4 A 3171 2982 36.87      
5 A 3083 2899 67.82      
6 A 1687 1587 19.22      
7 A 1524 1433 0.60      
8 A 1460 1373 58.73      
9 A 1418 1334 2.01      
10 A 1412 1327 1.71      
11 A 1197 1126 25.19      
12 A 1153 1084 35.69      
13 A 1091 1026 206.57      
14 A 932 876 3.76      
15 A 914 860 110.80      
16 A 490 460 51.58      
17 A 420 395 99.94      
18 A 314 295 60.01      

Unscaled Zero Point Vibrational Energy (zpe) 15661.0 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 14726.0 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=FULL/cc-pVDZ
ABC
1.27180 0.32175 0.28816

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.231 -0.154 -0.020
C2 -0.037 0.538 0.048
O3 -1.192 -0.266 -0.116
H4 1.237 -0.726 -0.867
H5 1.297 -0.816 0.756
H6 -0.069 1.093 1.004
H7 -0.078 1.271 -0.772
H8 -1.245 -0.838 0.657

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44682.42811.02151.02172.07262.07652.6573
C21.44681.41712.01472.02871.10571.10001.9304
O32.42811.41712.58442.69422.08832.00840.9630
H41.02152.01472.58441.62582.91792.39342.9153
H51.02172.02872.69421.62582.36072.92922.5447
H62.07261.10572.08832.91792.36071.78422.2876
H72.07651.10002.00842.39342.92921.78422.8023
H82.65731.93040.96302.91532.54472.28762.8023

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.946 N1 C2 H6 107.833
N1 C2 H7 108.477 C2 N1 H4 108.179
C2 N1 H5 109.328 C2 O3 H8 106.845
O3 C2 H6 111.139 O3 C2 H7 105.168
H4 N1 H5 105.448 H6 C2 H7 107.983
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability