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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CCSD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CCSD/6-31+G**
 hartrees
Energy at 0K-170.633592
Energy at 298.15K-170.640198
HF Energy-170.092472
Nuclear repulsion energy82.032110
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/6-31+G**
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 3889 3632 20.12      
2 A 3686 3442 4.19      
3 A 3585 3348 1.20      
4 A 3208 2995 27.04      
5 A 3121 2915 51.23      
6 A 1717 1603 38.07      
7 A 1561 1457 0.15      
8 A 1459 1362 50.37      
9 A 1417 1324 0.90      
10 A 1395 1303 3.35      
11 A 1184 1106 46.90      
12 A 1128 1054 28.92      
13 A 1039 971 244.55      
14 A 925 864 3.54      
15 A 849 792 154.49      
16 A 485 453 51.51      
17 A 406 380 110.47      
18 A 301 281 88.51      

Unscaled Zero Point Vibrational Energy (zpe) 15677.2 cm-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 14639.4 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/6-31+G**
ABC
1.28327 0.31702 0.28496

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.228 -0.162 -0.021
C2 -0.029 0.539 0.048
O3 -1.205 -0.263 -0.115
H4 1.292 -0.705 -0.873
H5 1.365 -0.781 0.769
H6 -0.067 1.076 0.999
H7 -0.077 1.257 -0.767
H8 -1.291 -0.845 0.649

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44052.43641.01321.01302.06112.06702.6943
C21.44051.43312.03542.05111.09241.08741.9671
O32.43641.43312.64672.76672.08102.00190.9641
H41.01322.03542.64671.64562.91982.39483.0018
H51.01302.05112.76671.64562.35712.93162.6598
H62.06111.09242.08102.91982.35711.77522.3047
H72.06701.08742.00192.39482.93161.77522.8100
H82.69431.96710.96413.00182.65982.30472.8100

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.960 N1 C2 H6 108.139
N1 C2 H7 108.906 C2 N1 H4 110.901
C2 N1 H5 112.265 C2 O3 H8 108.711
O3 C2 H6 110.247 O3 C2 H7 104.330
H4 N1 H5 108.618 H6 C2 H7 109.062
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability