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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: QCISD/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 QCISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-170.803371
Energy at 298.15K-170.809929
HF Energy-170.146524
Nuclear repulsion energy82.401394
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 QCISD/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 3898 3718 26.35      
2 A 3638 3469 4.96      
3 A 3550 3386 1.97      
4 A 3143 2997 22.88      
5 A 3070 2927 45.29      
6 A 1686 1608 29.16      
7 A 1538 1467 0.04      
8 A 1448 1381 37.96      
9 A 1408 1343 0.52      
10 A 1393 1329 6.02      
11 A 1179 1125 40.90      
12 A 1126 1074 31.15      
13 A 1050 1001 215.01      
14 A 923 881 3.31      
15 A 836 798 134.75      
16 A 485 463 45.04      
17 A 387 369 85.53      
18 A 273 260 75.64      

Unscaled Zero Point Vibrational Energy (zpe) 15515.5 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 14797.1 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 QCISD/6-311+G(3df,2p)
ABC
1.28940 0.32075 0.28811

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.224 -0.159 -0.019
C2 -0.033 0.537 0.047
O3 -1.194 -0.266 -0.116
H4 1.285 -0.705 -0.868
H5 1.347 -0.785 0.765
H6 -0.075 1.076 0.996
H7 -0.078 1.258 -0.766
H8 -1.289 -0.830 0.652

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43782.42241.01171.01152.05952.06402.6861
C21.43781.42092.02932.04161.09261.08821.9521
O32.42241.42092.62812.73982.07201.99740.9578
H41.01172.02932.62811.63642.91542.39252.9921
H51.01152.04162.73981.63642.35402.92442.6391
H62.05951.09262.07202.91542.35401.77172.2866
H72.06401.08821.99742.39252.92441.77172.7994
H82.68611.95210.95782.99212.63912.28662.7994

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 108.184
N1 C2 H7 108.806 C2 N1 H4 110.681
C2 N1 H5 111.755 C2 O3 H8 108.737
O3 C2 H6 110.367 O3 C2 H7 104.738
H4 N1 H5 107.956 H6 C2 H7 108.664
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability