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 HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3PW91/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 3 yes C1 OH in 1A

Conformer 1 (CS)

Jump to S1C2 S1C3
Vibrational Frequencies calculated at B3PW91/STO-3G
Rotational Constants (cm-1) from geometry optimized at B3PW91/STO-3G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3PW91/STO-3G
Rotational Constants (cm-1) from geometry optimized at B3PW91/STO-3G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3PW91/STO-3G
 hartrees
Energy at 0K-207.592984
Energy at 298.15K-207.602145
HF Energy-207.592984
Nuclear repulsion energy133.115957
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 B3PW91/STO-3G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3750 3319 2.29      
2 A 3566 3156 6.74      
3 A 3497 3095 111.20      
4 A 3461 3063 4.14      
5 A 3371 2983 12.26      
6 A 3328 2945 5.89      
7 A 3228 2857 36.05      
8 A 1837 1626 16.31      
9 A 1734 1535 99.10      
10 A 1688 1494 2.56      
11 A 1653 1463 0.41      
12 A 1505 1332 3.55      
13 A 1461 1293 1.56      
14 A 1418 1255 2.57      
15 A 1332 1179 16.52      
16 A 1255 1111 4.67      
17 A 1173 1038 1.59      
18 A 1136 1005 9.35      
19 A 1078 954 5.02      
20 A 1009 893 49.52      
21 A 955 845 6.42      
22 A 894 791 33.06      
23 A 800 708 86.32      
24 A 601 532 5.06      
25 A 377 333 18.95      
26 A 313 277 23.20      
27 A 177 157 11.37      

Unscaled Zero Point Vibrational Energy (zpe) 23297.0 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 20617.8 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 B3PW91/STO-3G
ABC
0.43022 0.20342 0.15465

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.268 -0.608 0.096
C2 -0.655 0.741 -0.207
C3 0.856 0.592 0.204
O4 1.313 -0.738 -0.150
H5 -1.596 -0.582 1.098
H6 -2.158 -0.690 -0.463
H7 -1.146 1.586 0.314
H8 -0.733 0.904 -1.296
H9 1.470 1.358 -0.315
H10 0.942 0.794 1.300
H11 0.387 -1.207 -0.091

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.51282.44282.59561.05461.05372.20832.12363.39612.88141.7700
C21.51281.57302.46172.08332.09081.10771.10362.21512.19642.2118
C32.44281.57301.45012.86263.34272.23822.20751.11011.11851.8826
O42.59562.46171.45013.16873.48483.41472.86272.10872.14211.0391
H51.05462.08332.86263.16871.66212.34882.94663.89402.89432.3951
H61.05372.09083.34273.48481.66212.60852.29404.16853.86252.6234
H72.20831.10772.23823.41472.34882.60851.79632.70032.44103.2114
H82.12361.10362.20752.86272.94662.29401.79632.45403.09162.6761
H93.39612.21511.11012.10873.89404.16852.70032.45401.79102.7932
H102.88142.19641.11852.14212.89433.86252.44103.09161.79102.4998
H111.77002.21181.88261.03912.39512.62343.21142.67612.79322.4998

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 104.660 N1 C2 H7 113.954
N1 C2 H8 107.483 C2 N1 H5 107.120
C2 N1 H6 107.763 C2 C3 O4 108.972
C2 C3 H9 110.095 C2 C3 H10 108.197
C3 C2 H7 112.050 C3 C2 H8 109.883
C3 O4 H11 96.896 O4 C3 H9 110.196
O4 C3 H10 112.378 H5 N1 H6 104.069
H7 C2 H8 108.651 H9 C3 H10 106.964
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.379      
2 C -0.087      
3 C -0.061      
4 O -0.285      
5 H 0.172      
6 H 0.174      
7 H 0.071      
8 H 0.084      
9 H 0.069      
10 H 0.052      
11 H 0.190      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.280 1.267 0.534 3.557
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.710 1.893 -0.083
y 1.893 -24.253 -0.430
z -0.083 -0.430 -22.486
Traceless
 xyz
x 0.659 1.893 -0.083
y 1.893 -1.655 -0.430
z -0.083 -0.430 0.995
Polar
3z2-r21.991
x2-y21.542
xy1.893
xz-0.083
yz-0.430


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.056 0.428 0.015
y 0.428 2.720 0.046
z 0.015 0.046 2.386


<r2> (average value of r2) Å2
<r2> 84.895
(<r2>)1/2 9.214