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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP3=FULL/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-170.867588
Energy at 298.15K-170.874171
HF Energy-170.155561
Nuclear repulsion energy82.687986
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/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 3935 3935 28.47      
2 A 3664 3664 4.63      
3 A 3580 3580 2.25      
4 A 3172 3172 24.25      
5 A 3097 3097 48.02      
6 A 1696 1696 27.58      
7 A 1541 1541 0.03      
8 A 1461 1461 39.93      
9 A 1422 1422 0.30      
10 A 1407 1407 6.99      
11 A 1193 1193 33.86      
12 A 1140 1140 38.07      
13 A 1069 1069 204.29      
14 A 929 929 3.81      
15 A 849 849 142.47      
16 A 491 491 48.24      
17 A 387 387 89.84      
18 A 283 283 72.88      

Unscaled Zero Point Vibrational Energy (zpe) 15657.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15657.8 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/Def2TZVPP
ABC
1.29606 0.32320 0.28993

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.221 -0.158 -0.020
C2 -0.034 0.536 0.048
O3 -1.191 -0.264 -0.115
H4 1.273 -0.704 -0.864
H5 1.335 -0.786 0.759
H6 -0.073 1.075 0.991
H7 -0.077 1.256 -0.761
H8 -1.268 -0.838 0.644

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43552.41591.00731.00712.05322.05722.6636
C21.43551.41602.01962.03221.08761.08301.9404
O32.41591.41602.61312.72362.06591.99190.9541
H41.00732.01962.61311.62672.90192.38242.9577
H51.00712.03222.72361.62672.34562.91102.6060
H62.05321.08762.06592.90192.34561.76092.2826
H72.05721.08301.99192.38242.91101.76092.7879
H82.66361.94040.95412.95772.60602.28262.7879

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.829 N1 C2 H6 108.139
N1 C2 H7 108.736 C2 N1 H4 110.301
C2 N1 H5 111.394 C2 O3 H8 108.335
O3 C2 H6 110.530 O3 C2 H7 104.923
H4 N1 H5 107.710 H6 C2 H7 108.442
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability