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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-169.440205
Energy at 298.15K-169.446817
HF Energy-169.122437
Nuclear repulsion energy80.404986
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 MP2/3-21G
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 3576 3414 0.40      
2 A 3493 3334 2.60      
3 A 3470 3312 0.54      
4 A 3186 3041 29.43      
5 A 3083 2943 62.28      
6 A 1772 1691 22.24      
7 A 1593 1521 0.69      
8 A 1465 1398 25.31      
9 A 1438 1373 0.31      
10 A 1406 1342 3.95      
11 A 1189 1134 15.64      
12 A 1103 1053 33.92      
13 A 953 910 179.98      
14 A 917 875 11.29      
15 A 733 699 239.46      
16 A 455 435 39.40      
17 A 444 424 178.59      
18 A 345 329 67.27      

Unscaled Zero Point Vibrational Energy (zpe) 15309.8 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 14613.2 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 MP2/3-21G
ABC
1.26344 0.30007 0.27105

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.249 -0.171 -0.023
C2 -0.021 0.544 0.054
O3 -1.251 -0.258 -0.116
H4 1.359 -0.680 -0.900
H5 1.429 -0.781 0.775
H6 -0.036 1.088 1.005
H7 -0.069 1.257 -0.767
H8 -1.297 -0.884 0.655

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.45932.50361.02001.02052.07222.08092.7295
C21.45931.47812.07632.09161.09621.08902.0069
O32.50361.47812.75772.87212.13182.02940.9940
H41.02002.07632.75771.68002.94992.41013.0840
H51.02052.09162.87211.68002.38502.96212.7302
H62.07221.09622.13182.94992.38501.78112.3668
H72.08091.08902.02942.41012.96211.78112.8489
H82.72952.00690.99403.08402.73022.36682.8489

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.924 N1 C2 H6 107.511
N1 C2 H7 108.616 C2 N1 H4 112.539
C2 N1 H5 113.845 C2 O3 H8 106.914
O3 C2 H6 110.939 O3 C2 H7 103.426
H4 N1 H5 110.839 H6 C2 H7 109.191
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability