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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CISD/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 CISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-170.724454
Energy at 298.15K-170.731067
HF Energy-170.147498
Nuclear repulsion energy82.989458
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 CISD/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 4042 3726 38.59      
2 A 3751 3457 8.29      
3 A 3662 3376 3.24      
4 A 3225 2973 24.62      
5 A 3151 2904 48.54      
6 A 1731 1595 33.16      
7 A 1584 1460 0.04      
8 A 1492 1375 40.91      
9 A 1448 1335 0.11      
10 A 1430 1318 9.71      
11 A 1210 1115 53.44      
12 A 1158 1068 40.22      
13 A 1096 1010 206.70      
14 A 948 874 3.01      
15 A 852 786 145.25      
16 A 501 462 47.65      
17 A 392 362 88.20      
18 A 278 257 80.98      

Unscaled Zero Point Vibrational Energy (zpe) 15975.0 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 14725.8 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 CISD/6-311+G(3df,2p)
ABC
1.30587 0.32554 0.29216

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.214 -0.158 -0.018
C2 -0.036 0.533 0.048
O3 -1.185 -0.264 -0.115
H4 1.289 -0.691 -0.865
H5 1.347 -0.778 0.759
H6 -0.078 1.069 0.991
H7 -0.079 1.254 -0.758
H8 -1.280 -0.838 0.635

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.42942.40291.00361.00342.04762.05212.6660
C21.42941.40832.02202.03441.08581.08131.9427
O32.40291.40832.62072.72772.05561.98510.9489
H41.00362.02202.62071.62772.90062.38072.9788
H51.00342.03442.72771.62772.34452.90932.6310
H62.04761.08582.05562.90062.34451.75852.2822
H72.05211.08131.98512.38072.90931.75852.7852
H82.66601.94270.94892.97882.63102.28222.7852

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.728 N1 C2 H6 108.219
N1 C2 H7 108.847 C2 N1 H4 111.209
C2 N1 H5 112.307 C2 O3 H8 109.465
O3 C2 H6 110.349 O3 C2 H7 104.995
H4 N1 H5 108.391 H6 C2 H7 108.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability