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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: B2PLYP=FULLultrafine/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=FULLultrafine/6-311G*
 hartrees
Energy at 0K-170.957866
Energy at 298.15K 
HF Energy-170.775268
Nuclear repulsion energy82.196693
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=FULLultrafine/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 3808 3808 6.81      
2 A 3616 3616 0.39      
3 A 3530 3530 0.94      
4 A 3158 3158 34.51      
5 A 3063 3063 70.13      
6 A 1741 1741 35.67      
7 A 1534 1534 0.11      
8 A 1458 1458 44.73      
9 A 1421 1421 1.87      
10 A 1405 1405 2.50      
11 A 1189 1189 26.81      
12 A 1118 1118 27.08      
13 A 1025 1025 274.53      
14 A 932 932 3.07      
15 A 868 868 158.86      
16 A 484 484 58.00      
17 A 437 437 122.00      
18 A 323 323 76.89      

Unscaled Zero Point Vibrational Energy (zpe) 15555.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15555.0 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 B2PLYP=FULLultrafine/6-311G*
ABC
1.29026 0.31823 0.28611

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/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 -0.781 0.768
H6 -0.062 1.082 0.995
H7 -0.079 1.253 -0.769
H8 -1.279 -0.840 0.651

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43962.43441.01271.01282.05892.06472.6842
C21.43961.42692.02542.04231.09451.08811.9540
O32.43441.42692.62732.75352.08281.99760.9618
H41.01272.02542.62731.63812.91222.39052.9731
H51.01282.04232.75351.63812.35102.92492.6369
H62.05891.09452.08282.91222.35101.77302.3012
H72.06471.08811.99762.39052.92491.77302.8006
H82.68421.95400.96182.97312.63692.30122.8006

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.259 N1 C2 H6 107.895
N1 C2 H7 108.737 C2 N1 H4 110.139
C2 N1 H5 111.585 C2 O3 H8 108.192
O3 C2 H6 110.696 O3 C2 H7 104.362
H4 N1 H5 107.948 H6 C2 H7 108.645
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability