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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: HF/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS trans 1A'
Energy calculated at HF/daug-cc-pVTZ
 hartrees
Energy at 0K-134.307048
Energy at 298.15K-134.315342
HF Energy-134.307048
Nuclear repulsion energy83.319229
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 HF/daug-cc-pVTZ
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' 3717 3362 1.07      
2 A' 3204 2899 73.11      
3 A' 3166 2864 29.99      
4 A' 3143 2843 31.80      
5 A' 1793 1622 27.72      
6 A' 1626 1471 1.48      
7 A' 1604 1451 0.61      
8 A' 1534 1387 11.61      
9 A' 1500 1357 12.53      
10 A' 1230 1112 12.90      
11 A' 1142 1033 37.36      
12 A' 951 860 26.11      
13 A' 910 823 141.14      
14 A' 430 389 6.61      
15 A" 3794 3432 2.07      
16 A" 3213 2906 95.19      
17 A" 3182 2878 0.00      
18 A" 1607 1454 6.27      
19 A" 1497 1354 0.21      
20 A" 1374 1243 0.04      
21 A" 1076 974 0.87      
22 A" 833 754 0.43      
23 A" 299 270 22.17      
24 A" 262 237 24.79      

Unscaled Zero Point Vibrational Energy (zpe) 21543.8 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 19488.5 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 HF/daug-cc-pVTZ
ABC
1.08341 0.29479 0.26342

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.295 -0.086 0.000
C2 0.000 0.572 0.000
C3 1.209 -0.359 0.000
H4 2.135 0.207 0.000
H5 1.207 -0.998 0.877
H6 1.207 -0.998 -0.877
H7 0.042 1.220 -0.868
H8 0.042 1.220 0.868
H9 -1.410 -0.665 0.805
H10 -1.410 -0.665 -0.805

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.45252.51893.44242.80422.80422.06082.06080.99830.9983
C21.45251.52542.16572.16562.16561.08401.08402.04092.0409
C32.51891.52541.08511.08531.08532.14632.14632.75672.7567
H43.44242.16571.08511.75521.75522.48162.48163.73803.7380
H52.80422.16561.08531.75521.75473.05302.50522.63923.1289
H62.80422.16561.08531.75521.75472.50523.05303.12892.6392
H72.06081.08402.14632.48163.05302.50521.73512.90862.3805
H82.06081.08402.14632.48162.50523.05301.73512.38052.9086
H90.99832.04092.75673.73802.63923.12892.90862.38051.6098
H100.99832.04092.75673.73803.12892.63922.38052.90861.6098

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 115.505 N1 C2 H7 107.790
N1 C2 H8 107.790 C2 N1 H9 111.409
C2 N1 H10 111.409 C2 C3 H4 110.993
C2 C3 H5 110.972 C2 C3 H6 110.972
C3 C2 H7 109.516 C3 C2 H8 109.516
H4 C3 H5 107.944 H4 C3 H6 107.944
H5 C3 H6 107.880 H7 C2 H8 106.319
H9 N1 H10 107.463
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.728      
2 C -0.639      
3 C -1.126      
4 H 0.577      
5 H 0.330      
6 H 0.330      
7 H 0.504      
8 H 0.504      
9 H 0.124      
10 H 0.124      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.968 -0.905 0.000 1.325
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.156 2.641 0.000
y 2.641 -20.543 0.000
z 0.000 0.000 -19.120
Traceless
 xyz
x -4.325 2.641 0.000
y 2.641 1.095 0.000
z 0.000 0.000 3.230
Polar
3z2-r26.459
x2-y2-3.614
xy2.641
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.670 -0.001 0.000
y -0.001 5.097 0.000
z 0.000 0.000 4.825


<r2> (average value of r2) Å2
<r2> 58.269
(<r2>)1/2 7.633