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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B1B95/TZVP

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 B1B95/TZVP
Rotational Constants (cm-1) from geometry optimized at B1B95/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B1B95/TZVP
Rotational Constants (cm-1) from geometry optimized at B1B95/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B1B95/TZVP
 hartrees
Energy at 0K-210.366064
Energy at 298.15K-210.375231
HF Energy-210.366064
Nuclear repulsion energy135.341922
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 B1B95/TZVP
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 3751 3589 78.46      
2 A 3644 3487 5.27      
3 A 3552 3399 1.19      
4 A 3115 2980 40.40      
5 A 3105 2971 29.18      
6 A 3017 2887 73.09      
7 A 2981 2853 70.17      
8 A 1663 1592 36.58      
9 A 1515 1450 1.40      
10 A 1496 1432 5.96      
11 A 1448 1386 61.27      
12 A 1409 1348 10.77      
13 A 1374 1315 6.08      
14 A 1331 1273 2.78      
15 A 1255 1201 26.10      
16 A 1196 1145 5.76      
17 A 1128 1079 62.24      
18 A 1084 1037 43.40      
19 A 1006 963 5.94      
20 A 926 886 54.23      
21 A 894 856 10.01      
22 A 812 777 112.32      
23 A 585 560 128.12      
24 A 530 507 17.95      
25 A 326 312 0.73      
26 A 268 257 11.28      
27 A 191 183 6.08      

Unscaled Zero Point Vibrational Energy (zpe) 21802.4 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 20862.7 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 B1B95/TZVP
ABC
0.48473 0.19121 0.15603

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.350 -0.553 0.121
C2 -0.629 0.654 -0.267
C3 0.789 0.554 0.263
O4 1.392 -0.640 -0.165
H5 -1.648 -0.511 1.085
H6 -2.169 -0.704 -0.447
H7 -1.094 1.585 0.075
H8 -0.590 0.681 -1.356
H9 1.391 1.386 -0.101
H10 0.772 0.615 1.360
H11 0.687 -1.300 -0.111

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.45862.41232.75791.01041.00822.15362.06953.36462.72072.1818
C21.45861.51662.40132.05542.06101.09581.08992.15462.14752.3604
C32.41231.51661.40432.78353.29152.15482.13011.08941.09911.8934
O42.75792.40131.40433.28953.57233.34472.66272.02672.07020.9666
H51.01042.05542.78353.28951.63042.39132.91573.77352.68312.7396
H61.00822.06103.29153.57231.63042.58192.28854.14233.69522.9368
H72.15361.09582.15483.34472.39132.58191.76642.49922.46443.3951
H82.06951.08992.13012.66272.91572.28851.76642.44853.03922.6655
H93.36462.15461.08942.02673.77354.14232.49922.44851.76402.7760
H102.72072.14751.09912.07022.68313.69522.46443.03921.76402.4156
H112.18182.36041.89340.96662.73962.93683.39512.66552.77602.4156

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.338 N1 C2 H7 114.192
N1 C2 H8 107.717 C2 N1 H5 111.422
C2 N1 H6 112.047 C2 C3 O4 110.533
C2 C3 H9 110.466 C2 C3 H10 109.329
C3 C2 H7 110.097 C3 C2 H8 108.510
C3 O4 H11 104.467 O4 C3 H9 108.060
O4 C3 H10 110.985 H5 N1 H6 107.744
H7 C2 H8 107.829 H9 C3 H10 107.416
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.497      
2 C -0.245      
3 C -0.050      
4 O -0.379      
5 H 0.215      
6 H 0.223      
7 H 0.111      
8 H 0.137      
9 H 0.114      
10 H 0.091      
11 H 0.280      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.025 1.154 0.567 3.287
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.582 2.303 0.444
y 2.303 -25.575 -0.290
z 0.444 -0.290 -24.562
Traceless
 xyz
x -1.514 2.303 0.444
y 2.303 -0.003 -0.290
z 0.444 -0.290 1.517
Polar
3z2-r23.034
x2-y2-1.007
xy2.303
xz0.444
yz-0.290


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.839 0.173 0.022
y 0.173 5.637 0.060
z 0.022 0.060 5.165


<r2> (average value of r2) Å2
<r2> 86.097
(<r2>)1/2 9.279