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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at B2PLYP=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-171.041494
Energy at 298.15K-171.048018
HF Energy-170.816148
Nuclear repulsion energy82.222418
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 B2PLYP=FULL/aug-cc-pVTZ
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 3829 3673 24.53      
2 A 3618 3471 6.17      
3 A 3532 3389 2.46      
4 A 3137 3010 21.71      
5 A 3066 2941 46.30      
6 A 1674 1606 27.60      
7 A 1523 1461 0.09      
8 A 1429 1371 30.10      
9 A 1397 1340 1.19      
10 A 1372 1317 6.63      
11 A 1163 1116 38.86      
12 A 1104 1059 30.13      
13 A 991 951 235.41      
14 A 913 876 3.13      
15 A 799 767 144.99      
16 A 478 459 44.34      
17 A 389 374 79.26      
18 A 269 258 74.83      

Unscaled Zero Point Vibrational Energy (zpe) 15341.3 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 14718.4 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 B2PLYP=FULL/aug-cc-pVTZ
ABC
1.29553 0.31766 0.28600

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.225 -0.161 -0.019
C2 -0.027 0.535 0.048
O3 -1.203 -0.263 -0.117
H4 1.302 -0.699 -0.871
H5 1.364 -0.780 0.767
H6 -0.068 1.073 0.995
H7 -0.074 1.253 -0.765
H8 -1.305 -0.827 0.654

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43412.43211.01031.01002.05532.05972.7009
C21.43411.43082.03342.04521.09001.08561.9636
O32.43211.43082.65272.76412.07611.99850.9611
H41.01032.03342.65271.64062.91562.39063.0230
H51.01002.04522.76411.64062.35392.92372.6716
H62.05531.09002.07612.91562.35391.76902.2930
H72.05971.08561.99852.39062.92371.76902.8031
H82.70091.96360.96113.02302.67162.29302.8031

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.192 N1 C2 H6 108.258
N1 C2 H7 108.877 C2 N1 H4 111.401
C2 N1 H5 112.449 C2 O3 H8 108.770
O3 C2 H6 110.156 O3 C2 H7 104.316
H4 N1 H5 108.598 H6 C2 H7 108.804
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability