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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CISD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CISD/cc-pVTZ
 hartrees
Energy at 0K-170.728271
Energy at 298.15K-170.734915
HF Energy-170.147862
Nuclear repulsion energy82.984405
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/cc-pVTZ
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 4020 3738 33.38      
2 A 3736 3474 4.63      
3 A 3649 3393 2.12      
4 A 3224 2997 29.08      
5 A 3149 2928 55.38      
6 A 1732 1611 28.62      
7 A 1581 1470 0.07      
8 A 1491 1386 44.06      
9 A 1451 1349 0.20      
10 A 1435 1334 7.85      
11 A 1214 1129 40.84      
12 A 1163 1082 41.92      
13 A 1098 1021 211.77      
14 A 948 881 3.34      
15 A 874 813 145.72      
16 A 503 468 47.30      
17 A 399 371 92.72      
18 A 289 269 72.55      

Unscaled Zero Point Vibrational Energy (zpe) 15977.7 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 14856.1 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 CISD/cc-pVTZ
ABC
1.30569 0.32548 0.29198

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.216 -0.157 -0.019
C2 -0.035 0.534 0.047
O3 -1.186 -0.263 -0.114
H4 1.275 -0.699 -0.862
H5 1.335 -0.782 0.756
H6 -0.074 1.072 0.989
H7 -0.078 1.253 -0.758
H8 -1.268 -0.838 0.638

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43072.40651.00321.00302.04722.05142.6578
C21.43071.40942.01492.02751.08521.08061.9360
O32.40651.40942.60842.71712.05841.98580.9497
H41.00322.01492.60841.62122.89452.37692.9550
H51.00302.02752.71711.62122.34042.90352.6059
H62.04721.08522.05842.89452.34041.75572.2791
H72.05141.08061.98582.37692.90351.75572.7813
H82.65781.93600.94972.95502.60592.27912.7813

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.839 N1 C2 H6 108.134
N1 C2 H7 108.748 C2 N1 H4 110.529
C2 N1 H5 111.625 C2 O3 H8 108.735
O3 C2 H6 110.530 O3 C2 H7 105.019
H4 N1 H5 107.816 H6 C2 H7 108.319
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability