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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CCSD=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-170.682949
Energy at 298.15K-170.689496
HF Energy-170.107992
Nuclear repulsion energy81.723474
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=FULL/aug-cc-pVDZ
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 3841 3841 21.75      
2 A 3600 3600 2.62      
3 A 3509 3509 1.89      
4 A 3145 3145 25.01      
5 A 3069 3069 47.30      
6 A 1670 1670 25.47      
7 A 1508 1508 0.07      
8 A 1429 1429 41.99      
9 A 1391 1391 1.13      
10 A 1378 1378 3.19      
11 A 1170 1170 41.34      
12 A 1120 1120 25.10      
13 A 1027 1027 215.00      
14 A 914 914 3.57      
15 A 839 839 119.29      
16 A 477 477 41.66      
17 A 389 389 86.45      
18 A 272 272 70.08      

Unscaled Zero Point Vibrational Energy (zpe) 15372.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15372.6 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=FULL/aug-cc-pVDZ
ABC
1.26886 0.31540 0.28338

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.235 -0.160 -0.019
C2 -0.030 0.541 0.048
O3 -1.206 -0.267 -0.118
H4 1.286 -0.714 -0.873
H5 1.344 -0.801 0.767
H6 -0.071 1.088 1.005
H7 -0.076 1.266 -0.776
H8 -1.299 -0.828 0.661

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44742.44461.01961.01952.07642.07982.7070
C21.44741.43582.03802.05061.10351.09901.9648
O32.44461.43582.64152.75132.09372.01520.9646
H41.01962.03802.64151.64342.93542.40493.0080
H51.01952.05062.75131.64342.37232.94452.6456
H62.07641.10352.09372.93542.37231.79042.3017
H72.07981.09902.01522.40492.94451.79042.8196
H82.70701.96480.96463.00802.64562.30172.8196

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.964 N1 C2 H6 108.217
N1 C2 H7 108.747 C2 N1 H4 110.196
C2 N1 H5 111.271 C2 O3 H8 108.267
O3 C2 H6 110.394 O3 C2 H7 104.529
H4 N1 H5 107.406 H6 C2 H7 108.759
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability