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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: QCISD/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 QCISD/cc-pVTZ
 hartrees
Energy at 0K-170.806573
Energy at 298.15K-170.813171
HF Energy-170.146871
Nuclear repulsion energy82.413623
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/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 3880 3707 22.21      
2 A 3621 3460 2.09      
3 A 3536 3378 1.23      
4 A 3140 3000 27.21      
5 A 3066 2929 52.44      
6 A 1688 1613 24.34      
7 A 1534 1466 0.08      
8 A 1448 1384 41.25      
9 A 1412 1349 0.67      
10 A 1400 1337 4.04      
11 A 1185 1133 28.23      
12 A 1131 1081 29.42      
13 A 1055 1008 221.04      
14 A 923 882 3.82      
15 A 862 824 133.29      
16 A 488 466 45.43      
17 A 395 377 91.10      
18 A 286 273 65.31      

Unscaled Zero Point Vibrational Energy (zpe) 15524.0 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 14833.2 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 QCISD/cc-pVTZ
ABC
1.28888 0.32097 0.28805

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.226 -0.158 -0.020
C2 -0.033 0.537 0.047
O3 -1.196 -0.265 -0.115
H4 1.266 -0.714 -0.864
H5 1.331 -0.791 0.761
H6 -0.070 1.080 0.994
H7 -0.077 1.258 -0.765
H8 -1.270 -0.834 0.652

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43992.42591.01131.01122.05912.06342.6720
C21.43991.42112.02072.03341.09201.08731.9429
O32.42591.42112.61182.72572.07501.99800.9586
H41.01132.02072.61181.62782.90762.38822.9566
H51.01122.03342.72571.62782.34892.91742.6036
H62.05911.09202.07502.90762.34891.76832.2851
H72.06341.08731.99802.38822.91741.76832.7946
H82.67201.94290.95862.95662.60362.28512.7946

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.973 N1 C2 H6 108.043
N1 C2 H7 108.665 C2 N1 H4 109.820
C2 N1 H5 110.903 C2 O3 H8 107.883
O3 C2 H6 110.629 O3 C2 H7 104.817
H4 N1 H5 107.191 H6 C2 H7 108.465
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability