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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP3=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at MP3=FULL/6-311G*
 hartrees
Energy at 0K-170.692696
Energy at 298.15K-170.699395
HF Energy-170.110309
Nuclear repulsion energy82.471533
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 MP3=FULL/6-311G*
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 3899 3899 9.41      
2 A 3666 3666 0.67      
3 A 3580 3580 0.57      
4 A 3179 3179 31.10      
5 A 3088 3088 61.51      
6 A 1764 1764 39.45      
7 A 1548 1548 0.17      
8 A 1480 1480 55.93      
9 A 1438 1438 0.83      
10 A 1430 1430 1.68      
11 A 1212 1212 29.81      
12 A 1152 1152 31.72      
13 A 1092 1092 244.60      
14 A 940 940 3.17      
15 A 906 906 156.21      
16 A 496 496 61.43      
17 A 432 432 126.97      
18 A 323 323 76.69      

Unscaled Zero Point Vibrational Energy (zpe) 15811.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15811.9 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 MP3=FULL/6-311G*
ABC
1.28910 0.32167 0.28871

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.224 -0.158 -0.021
C2 -0.035 0.536 0.047
O3 -1.194 -0.264 -0.113
H4 1.265 -0.709 -0.867
H5 1.343 -0.781 0.766
H6 -0.069 1.081 0.997
H7 -0.082 1.258 -0.768
H8 -1.266 -0.845 0.643

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44002.42181.01071.01082.06052.06612.6672
C21.44001.41692.01992.03761.09591.08971.9436
O32.42181.41692.61022.73402.07551.99550.9565
H41.01072.01992.61021.63712.90922.38642.9509
H51.01082.03762.73401.63712.34802.92242.6127
H62.06051.09592.07552.90922.34801.77432.2952
H72.06611.08971.99552.38642.92241.77432.7959
H82.66721.94360.95652.95092.61272.29522.7959

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.921 N1 C2 H6 107.917
N1 C2 H7 108.725 C2 N1 H4 109.777
C2 N1 H5 111.277 C2 O3 H8 108.387
O3 C2 H6 110.730 O3 C2 H7 104.764
H4 N1 H5 108.160 H6 C2 H7 108.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability