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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-170.916351
Energy at 298.15K-170.922992
HF Energy-170.748521
Nuclear repulsion energy82.075394
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/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 3799 3641 14.61      
2 A 3573 3425 0.47      
3 A 3489 3344 0.70      
4 A 3136 3006 35.21      
5 A 3043 2917 71.16      
6 A 1669 1600 17.74      
7 A 1501 1439 0.38      
8 A 1433 1373 48.38      
9 A 1397 1339 1.82      
10 A 1382 1325 1.61      
11 A 1177 1129 25.27      
12 A 1122 1076 23.78      
13 A 1036 993 239.36      
14 A 921 883 3.54      
15 A 875 838 121.66      
16 A 480 460 50.67      
17 A 423 405 97.70      
18 A 313 300 57.28      

Unscaled Zero Point Vibrational Energy (zpe) 15385.5 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 14747.0 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/cc-pVDZ
ABC
1.27590 0.31941 0.28655

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.231 -0.156 -0.022
C2 -0.032 0.537 0.048
O3 -1.200 -0.264 -0.114
H4 1.249 -0.731 -0.866
H5 1.320 -0.805 0.762
H6 -0.062 1.093 1.002
H7 -0.079 1.265 -0.774
H8 -1.254 -0.844 0.657

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44252.43491.02161.02172.06842.07412.6671
C21.44251.42472.02082.03471.10491.09881.9424
O32.43491.42472.60352.72242.09322.00680.9673
H41.02162.02082.60351.63132.92112.39952.9326
H51.02172.03472.72241.63132.35962.93302.5772
H62.06841.10492.09322.92112.35961.78422.3008
H72.07411.09882.00682.39952.93301.78422.8069
H82.66711.94240.96732.93262.57722.30082.8069

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.256 N1 C2 H6 107.845
N1 C2 H7 108.650 C2 N1 H4 108.991
C2 N1 H5 110.151 C2 O3 H8 107.034
O3 C2 H6 111.051 O3 C2 H7 104.616
H4 N1 H5 105.950 H6 C2 H7 108.123
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability