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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: B3LYP/aug-cc-pVDZ

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 B3LYP/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at B3LYP/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYP/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at B3LYP/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at B3LYP/aug-cc-pVDZ
 hartrees
Energy at 0K-210.426198
Energy at 298.15K-210.435245
HF Energy-210.426198
Nuclear repulsion energy133.784203
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 B3LYP/aug-cc-pVDZ
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 3726 3615 58.31      
2 A 3582 3476 4.09      
3 A 3494 3391 0.43      
4 A 3089 2997 39.70      
5 A 3079 2988 27.75      
6 A 2985 2897 82.41      
7 A 2962 2874 61.72      
8 A 1640 1591 27.75      
9 A 1487 1443 0.71      
10 A 1477 1434 5.79      
11 A 1426 1384 54.68      
12 A 1389 1348 14.66      
13 A 1350 1310 4.53      
14 A 1310 1271 3.26      
15 A 1241 1204 25.10      
16 A 1174 1139 7.87      
17 A 1105 1072 43.72      
18 A 1058 1027 48.06      
19 A 999 969 7.31      
20 A 913 886 49.84      
21 A 875 849 12.85      
22 A 806 782 86.69      
23 A 541 525 62.52      
24 A 513 498 63.65      
25 A 319 309 0.83      
26 A 261 253 10.83      
27 A 165 160 5.99      

Unscaled Zero Point Vibrational Energy (zpe) 21482.4 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 20846.5 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 B3LYP/aug-cc-pVDZ
ABC
0.48262 0.18347 0.15129

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.379 -0.563 0.120
C2 -0.639 0.646 -0.276
C3 0.783 0.557 0.272
O4 1.434 -0.626 -0.169
H5 -1.678 -0.508 1.091
H6 -2.214 -0.693 -0.443
H7 -1.107 1.589 0.063
H8 -0.596 0.667 -1.374
H9 1.383 1.408 -0.077
H10 0.757 0.596 1.379
H11 0.768 -1.328 -0.107

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47212.43952.82851.01791.01572.17002.08813.39912.73672.2897
C21.47211.52722.43552.06982.07421.10541.09892.17052.16632.4304
C32.43951.52721.42102.80443.32532.16302.15071.09861.10761.9233
O42.82852.43551.42103.36023.65943.37892.69252.03692.08520.9703
H51.01792.06982.80443.36021.63522.40472.93833.79652.68952.8444
H61.01572.07423.32533.65941.63522.58662.31044.18223.71593.0668
H72.17001.10542.16303.37892.40472.58661.78232.50052.48793.4714
H82.08811.09892.15072.69252.93832.31041.78232.47963.06872.7289
H93.39912.17051.09862.03693.79654.18222.50052.47961.78142.8048
H102.73672.16631.10762.08522.68953.71592.48793.06871.78142.4315
H112.28972.43041.92330.97032.84443.06683.47142.72892.80482.4315

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 108.835 N1 C2 H7 113.923
N1 C2 H8 107.733 C2 N1 H5 111.144
C2 N1 H6 111.660 C2 C3 O4 111.354
C2 C3 H9 110.441 C2 C3 H10 109.578
C3 C2 H7 109.457 C3 C2 H8 108.871
C3 O4 H11 105.533 O4 C3 H9 107.192
O4 C3 H10 110.496 H5 N1 H6 107.047
H7 C2 H8 107.906 H9 C3 H10 107.690
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.229      
2 C 1.040      
3 C 1.243      
4 O -0.477      
5 H -0.037      
6 H -0.081      
7 H -0.324      
8 H -0.463      
9 H -0.386      
10 H -0.409      
11 H 0.122      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.772 1.128 0.569 3.046
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.324 1.997 0.483
y 1.997 -26.102 -0.283
z 0.483 -0.283 -25.133
Traceless
 xyz
x -1.707 1.997 0.483
y 1.997 0.127 -0.283
z 0.483 -0.283 1.580
Polar
3z2-r23.160
x2-y2-1.222
xy1.997
xz0.483
yz-0.283


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.846 0.073 -0.001
y 0.073 6.563 0.074
z -0.001 0.074 5.886


<r2> (average value of r2) Å2
<r2> 88.595
(<r2>)1/2 9.412