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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CCSD=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CCSD=FULL/TZVP
 hartrees
Energy at 0K-170.763031
Energy at 298.15K-170.769692
HF Energy-170.142321
Nuclear repulsion energy82.347770
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=FULL/TZVP
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 3873 3669 16.78      
2 A 3640 3449 1.99      
3 A 3548 3362 1.18      
4 A 3165 2999 28.30      
5 A 3082 2920 54.91      
6 A 1688 1600 31.84      
7 A 1538 1457 0.12      
8 A 1478 1400 50.16      
9 A 1424 1349 0.05      
10 A 1405 1331 4.38      
11 A 1199 1136 25.39      
12 A 1129 1070 32.50      
13 A 1049 994 233.77      
14 A 939 890 4.01      
15 A 863 818 144.83      
16 A 496 470 64.70      
17 A 412 390 103.43      
18 A 317 300 63.90      

Unscaled Zero Point Vibrational Energy (zpe) 15622.7 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 14802.5 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=FULL/TZVP
ABC
1.28136 0.32134 0.28784

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.221 -0.159 -0.024
C2 -0.033 0.540 0.048
O3 -1.200 -0.263 -0.110
H4 1.272 -0.710 -0.871
H5 1.352 -0.779 0.766
H6 -0.065 1.077 1.000
H7 -0.082 1.262 -0.763
H8 -1.230 -0.877 0.628

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43802.42471.01201.01212.05712.06572.6360
C21.43801.42512.02782.04261.09281.08751.9437
O32.42471.42512.62432.74662.07712.00020.9613
H41.01202.02782.62431.64032.91252.39502.9212
H51.01212.04262.74661.64032.34702.92592.5871
H62.05711.09282.07712.91252.34701.77252.3054
H72.06571.08752.00022.39502.92591.77252.7984
H82.63601.94370.96132.92122.58712.30542.7984

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.745 N1 C2 H6 107.970
N1 C2 H7 108.965 C2 N1 H4 110.511
C2 N1 H5 111.786 C2 O3 H8 107.480
O3 C2 H6 110.470 O3 C2 H7 104.714
H4 N1 H5 108.264 H6 C2 H7 108.778
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability