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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-170.780455
Energy at 298.15K-170.786997
HF Energy-170.146349
Nuclear repulsion energy82.367100
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 MP2/6-311+G(3df,2p)
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 3872 3652 33.19      
2 A 3660 3452 10.83      
3 A 3557 3356 3.32      
4 A 3176 2996 18.42      
5 A 3093 2918 41.17      
6 A 1667 1573 31.06      
7 A 1533 1446 0.08      
8 A 1435 1354 29.09      
9 A 1400 1321 0.99      
10 A 1374 1296 6.77      
11 A 1172 1106 45.93      
12 A 1118 1055 26.80      
13 A 1023 965 224.36      
14 A 919 867 3.07      
15 A 806 760 147.38      
16 A 480 453 47.32      
17 A 394 372 84.10      
18 A 273 258 78.67      

Unscaled Zero Point Vibrational Energy (zpe) 15475.6 cm-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 14599.7 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 MP2/6-311+G(3df,2p)
ABC
1.29438 0.31976 0.28758

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.223 -0.159 -0.020
C2 -0.030 0.535 0.048
O3 -1.199 -0.263 -0.115
H4 1.290 -0.704 -0.870
H5 1.357 -0.780 0.766
H6 -0.068 1.074 0.996
H7 -0.078 1.254 -0.766
H8 -1.285 -0.836 0.650

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43402.42561.01171.01132.05412.05982.6826
C21.43401.42482.02982.04251.09091.08641.9543
O32.42561.42482.63752.75332.07381.99500.9607
H41.01172.02982.63751.63972.91322.39012.9930
H51.01132.04252.75331.63972.35002.92292.6456
H62.05411.09092.07382.91322.35001.77082.2910
H72.05981.08641.99502.39012.92291.77082.7985
H82.68261.95430.96072.99302.64562.29102.7985

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.092 N1 C2 H6 108.119
N1 C2 H7 108.835 C2 N1 H4 111.015
C2 N1 H5 112.141 C2 O3 H8 108.449
O3 C2 H6 110.339 O3 C2 H7 104.396
H4 N1 H5 108.303 H6 C2 H7 108.836
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability