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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-169.434081
Energy at 298.15K-169.440700
HF Energy-169.123688
Nuclear repulsion energy80.778096
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 CISD/3-21G
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 3613 3400 0.38      
2 A 3584 3373 1.22      
3 A 3514 3308 0.35      
4 A 3191 3003 30.54      
5 A 3097 2916 61.72      
6 A 1789 1684 24.26      
7 A 1603 1509 0.60      
8 A 1479 1392 28.56      
9 A 1452 1366 0.11      
10 A 1425 1341 6.02      
11 A 1201 1130 17.79      
12 A 1115 1049 34.98      
13 A 994 935 189.42      
14 A 925 871 8.64      
15 A 742 698 242.64      
16 A 460 433 55.38      
17 A 436 411 163.31      
18 A 337 317 76.39      

Unscaled Zero Point Vibrational Energy (zpe) 15476.3 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 14567.8 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 CISD/3-21G
ABC
1.26714 0.30394 0.27409

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.242 -0.171 -0.022
C2 -0.025 0.543 0.053
O3 -1.240 -0.259 -0.115
H4 1.362 -0.673 -0.898
H5 1.428 -0.775 0.774
H6 -0.045 1.086 1.003
H7 -0.070 1.259 -0.764
H8 -1.300 -0.887 0.643

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.45572.48511.01631.01682.07052.07802.7238
C21.45571.46622.07482.08991.09461.08792.0054
O32.48511.46622.74802.85952.11912.02370.9866
H41.01632.07482.74801.67632.94732.40893.0833
H51.01682.08992.85951.67632.38442.95832.7342
H62.07051.09462.11912.94732.38441.77642.3665
H72.07801.08792.02372.40892.95831.77642.8464
H82.72382.00540.98663.08332.73422.36652.8464

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.535 N1 C2 H6 107.718
N1 C2 H7 108.702 C2 N1 H4 112.928
C2 N1 H5 114.224 C2 O3 H8 108.097
O3 C2 H6 110.860 O3 C2 H7 103.823
H4 N1 H5 111.070 H6 C2 H7 108.966
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability