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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP2=FULL/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=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-170.848082
Energy at 298.15K-170.854631
HF Energy-170.146618
Nuclear repulsion energy82.531766
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=FULL/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 3878 3656 33.69      
2 A 3672 3461 11.44      
3 A 3569 3364 3.52      
4 A 3186 3003 18.19      
5 A 3104 2926 41.18      
6 A 1670 1574 31.79      
7 A 1538 1450 0.11      
8 A 1440 1358 28.34      
9 A 1403 1323 0.86      
10 A 1376 1297 7.57      
11 A 1178 1110 50.53      
12 A 1125 1060 25.30      
13 A 1029 970 221.36      
14 A 923 870 3.11      
15 A 803 757 149.98      
16 A 482 455 48.56      
17 A 396 374 83.61      
18 A 273 257 79.92      

Unscaled Zero Point Vibrational Energy (zpe) 15521.7 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 14632.3 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=FULL/6-311+G(3df,2p)
ABC
1.29978 0.32111 0.28882

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.219 -0.159 -0.020
C2 -0.030 0.534 0.048
O3 -1.197 -0.262 -0.115
H4 1.291 -0.700 -0.870
H5 1.359 -0.778 0.765
H6 -0.068 1.072 0.995
H7 -0.078 1.253 -0.763
H8 -1.284 -0.837 0.648

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43012.41971.01021.00982.04992.05582.6776
C21.43011.42142.02782.04051.08951.08511.9519
O32.41971.42142.63652.75142.06991.99180.9596
H41.01022.02782.63651.63882.90972.38742.9923
H51.00982.04052.75141.63882.34742.91932.6455
H62.04991.08952.06992.90972.34741.76692.2894
H72.05581.08511.99182.38742.91931.76692.7953
H82.67761.95190.95962.99232.64552.28942.7953

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.110 N1 C2 H6 108.138
N1 C2 H7 108.873 C2 N1 H4 111.233
C2 N1 H5 112.363 C2 O3 H8 108.569
O3 C2 H6 110.349 O3 C2 H7 104.444
H4 N1 H5 108.445 H6 C2 H7 108.690
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability