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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: B2PLYP=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 B2PLYP=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-170.951598
Energy at 298.15K-170.958118
HF Energy-170.772099
Nuclear repulsion energy81.803295
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-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 3819 3673 22.36      
2 A 3610 3472 4.60      
3 A 3516 3382 2.22      
4 A 3152 3032 23.31      
5 A 3072 2955 48.44      
6 A 1658 1595 26.76      
7 A 1496 1439 0.21      
8 A 1415 1361 33.08      
9 A 1382 1329 2.00      
10 A 1358 1306 4.47      
11 A 1160 1116 43.69      
12 A 1104 1062 26.81      
13 A 987 949 230.81      
14 A 910 875 2.66      
15 A 799 769 137.70      
16 A 472 454 43.86      
17 A 394 379 83.77      
18 A 270 260 71.89      

Unscaled Zero Point Vibrational Energy (zpe) 15287.5 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 14703.5 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-pVDZ
ABC
1.28002 0.31487 0.28338

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.231 -0.161 -0.020
C2 -0.027 0.538 0.048
O3 -1.209 -0.264 -0.117
H4 1.300 -0.709 -0.873
H5 1.365 -0.787 0.770
H6 -0.067 1.082 1.003
H7 -0.076 1.259 -0.774
H8 -1.304 -0.834 0.657

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44042.44401.01661.01632.06752.07232.7083
C21.44041.43822.04062.05291.09961.09511.9706
O32.44401.43822.65832.77272.09052.00950.9650
H41.01662.04062.65831.64632.93182.40343.0229
H51.01632.05292.77271.64632.36622.94082.6724
H62.06751.09962.09052.93182.36621.78582.3069
H72.07231.09512.00952.40342.94081.78582.8173
H82.70831.97060.96503.02292.67242.30692.8173

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.212 N1 C2 H6 108.232
N1 C2 H7 108.871 C2 N1 H4 111.132
C2 N1 H5 112.209 C2 O3 H8 108.561
O3 C2 H6 110.217 O3 C2 H7 104.158
H4 N1 H5 108.157 H6 C2 H7 108.920
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability