return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CCSD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CCSD/6-31G*
 hartrees
Energy at 0K-170.569676
Energy at 298.15K-170.576325
HF Energy-170.066226
Nuclear repulsion energy81.970920
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/6-31G*
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 3756 3547 10.56      
2 A 3584 3384 0.45      
3 A 3493 3299 0.65      
4 A 3161 2985 31.86      
5 A 3074 2903 58.12      
6 A 1734 1638 28.32      
7 A 1562 1475 0.30      
8 A 1462 1380 52.07      
9 A 1425 1346 0.78      
10 A 1418 1339 1.70      
11 A 1197 1130 22.34      
12 A 1144 1080 19.35      
13 A 1068 1008 257.57      
14 A 932 881 3.42      
15 A 904 854 139.75      
16 A 485 458 51.09      
17 A 425 402 122.67      
18 A 312 295 76.71      

Unscaled Zero Point Vibrational Energy (zpe) 15567.9 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 14700.7 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 CCSD/6-31G*
ABC
1.27167 0.31840 0.28582

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.232 -0.159 -0.019
C2 -0.031 0.540 0.049
O3 -1.199 -0.266 -0.119
H4 1.261 -0.716 -0.873
H5 1.323 -0.810 0.761
H6 -0.067 1.087 1.001
H7 -0.074 1.264 -0.770
H8 -1.287 -0.827 0.670

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44532.43561.02001.02022.06902.07182.6955
C21.44531.42862.02362.04101.09891.09331.9571
O32.43561.42862.61202.72642.08912.00730.9718
H41.02002.02362.61201.63802.91982.38922.9806
H51.02022.04102.72641.63802.36462.93192.6119
H62.06901.09892.08912.91982.36461.77962.2931
H72.07181.09332.00732.38922.93191.77962.8132
H82.69551.95710.97182.98062.61192.29312.8132

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.874 N1 C2 H6 108.048
N1 C2 H7 108.605 C2 N1 H4 109.118
C2 N1 H5 110.562 C2 O3 H8 107.715
O3 C2 H6 110.815 O3 C2 H7 104.708
H4 N1 H5 106.808 H6 C2 H7 108.545
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability