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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-311G*
 hartrees
Energy at 0K-170.957865
Energy at 298.15K-170.964529
HF Energy-170.775267
Nuclear repulsion energy82.196420
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 B2PLYP=FULL/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 3809 3809 6.81      
2 A 3616 3616 0.39      
3 A 3530 3530 0.94      
4 A 3159 3159 34.53      
5 A 3064 3064 70.13      
6 A 1741 1741 35.67      
7 A 1534 1534 0.11      
8 A 1458 1458 44.73      
9 A 1422 1422 1.88      
10 A 1405 1405 2.48      
11 A 1189 1189 26.83      
12 A 1118 1118 27.10      
13 A 1025 1025 274.30      
14 A 932 932 3.06      
15 A 867 867 158.99      
16 A 484 484 57.26      
17 A 438 438 123.85      
18 A 322 322 75.89      

Unscaled Zero Point Vibrational Energy (zpe) 15555.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15555.2 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 B2PLYP=FULL/6-311G*
ABC
1.29035 0.31822 0.28611

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.228 -0.159 -0.022
C2 -0.031 0.536 0.047
O3 -1.202 -0.263 -0.114
H4 1.274 -0.715 -0.867
H5 1.354 -0.780 0.768
H6 -0.062 1.082 0.995
H7 -0.079 1.253 -0.770
H8 -1.280 -0.840 0.652

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43962.43451.01271.01282.05892.06462.6844
C21.43961.42692.02542.04241.09451.08811.9540
O32.43451.42692.62742.75372.08281.99760.9618
H41.01272.02542.62741.63812.91232.39052.9734
H51.01282.04242.75371.63812.35102.92492.6374
H62.05891.09452.08282.91232.35101.77302.3011
H72.06461.08811.99762.39052.92491.77302.8006
H82.68441.95400.96182.97342.63742.30112.8006

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.262 N1 C2 H6 107.896
N1 C2 H7 108.733 C2 N1 H4 110.143
C2 N1 H5 111.591 C2 O3 H8 108.191
O3 C2 H6 110.698 O3 C2 H7 104.359
H4 N1 H5 107.951 H6 C2 H7 108.645
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability