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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CCSD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CCSD/6-311+G(3df,2p)
 hartrees
Energy at 0K-170.802105
Energy at 298.15K-170.808665
HF Energy-170.146589
Nuclear repulsion energy82.436511
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 CCSD/6-311+G(3df,2p)
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 3905 3682 27.10      
2 A 3641 3434 5.13      
3 A 3553 3351 2.02      
4 A 3146 2967 22.79      
5 A 3072 2897 45.24      
6 A 1687 1591 29.48      
7 A 1540 1452 0.04      
8 A 1450 1368 38.50      
9 A 1410 1330 0.41      
10 A 1395 1316 6.28      
11 A 1181 1114 41.22      
12 A 1128 1064 32.33      
13 A 1055 995 211.99      
14 A 924 872 3.29      
15 A 837 789 135.59      
16 A 486 459 45.30      
17 A 386 365 85.95      
18 A 273 258 75.92      

Unscaled Zero Point Vibrational Energy (zpe) 15535.2 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 14651.2 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 CCSD/6-311+G(3df,2p)
ABC
1.29020 0.32109 0.28838

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311+G(3df,2p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.223 -0.158 -0.019
C2 -0.034 0.536 0.047
O3 -1.194 -0.265 -0.116
H4 1.285 -0.704 -0.868
H5 1.347 -0.785 0.765
H6 -0.075 1.076 0.996
H7 -0.079 1.258 -0.765
H8 -1.287 -0.832 0.650

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43752.42111.01151.01132.05902.06342.6840
C21.43751.41972.02902.04141.09241.08801.9512
O32.42111.41972.62732.73882.07111.99670.9574
H41.01152.02902.62731.63602.91482.39212.9898
H51.01132.04142.73881.63602.35372.92382.6373
H62.05901.09242.07112.91482.35371.77092.2872
H72.06341.08801.99672.39212.92381.77092.7988
H82.68401.95120.95742.98982.63732.28722.7988

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.855 N1 C2 H6 108.173
N1 C2 H7 108.794 C2 N1 H4 110.691
C2 N1 H5 111.770 C2 O3 H8 108.776
O3 C2 H6 110.391 O3 C2 H7 104.774
H4 N1 H5 107.960 H6 C2 H7 108.624
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability