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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: HF/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS trans 1A'
1 2 no C1 gauche 1A

Conformer 1 (CS trans)

Jump to S1C2
Energy calculated at HF/aug-cc-pVDZ
 hartrees
Energy at 0K-134.272593
Energy at 298.15K-134.280909
Nuclear repulsion energy83.043705
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/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' 3714 3382 0.97      
2 A' 3222 2934 72.88      
3 A' 3181 2896 33.69      
4 A' 3151 2870 33.35      
5 A' 1780 1621 27.38      
6 A' 1607 1463 1.48      
7 A' 1584 1443 0.65      
8 A' 1521 1385 15.01      
9 A' 1482 1349 10.56      
10 A' 1227 1117 12.35      
11 A' 1151 1048 37.49      
12 A' 953 867 21.53      
13 A' 921 838 138.67      
14 A' 431 392 6.62      
15 A" 3794 3455 1.35      
16 A" 3231 2942 98.88      
17 A" 3202 2915 0.11      
18 A" 1586 1444 6.41      
19 A" 1488 1355 0.18      
20 A" 1363 1241 0.06      
21 A" 1071 976 0.90      
22 A" 829 755 0.44      
23 A" 304 277 25.77      
24 A" 263 239 22.15      

Unscaled Zero Point Vibrational Energy (zpe) 21525.8 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 19601.4 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/aug-cc-pVDZ
ABC
1.07468 0.29353 0.26226

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.299 -0.085 0.000
C2 0.000 0.573 0.000
C3 1.210 -0.359 0.000
H4 2.141 0.212 0.000
H5 1.209 -1.002 0.883
H6 1.209 -1.002 -0.883
H7 0.042 1.225 -0.873
H8 0.042 1.225 0.873
H9 -1.405 -0.673 0.806
H10 -1.405 -0.673 -0.806

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.45622.52463.45332.81332.81332.06822.06821.00351.0035
C21.45621.52762.17142.17312.17311.09101.09102.04342.0434
C32.52461.52761.09211.09241.09242.15372.15372.75452.7545
H43.45332.17141.09211.76691.76692.48942.48943.74273.7427
H52.81332.17311.09241.76691.76673.06752.51462.63593.1299
H62.81332.17311.09241.76691.76672.51463.06753.12992.6359
H72.06821.09102.15372.48943.06752.51461.74692.91832.3875
H82.06821.09102.15372.48942.51463.06751.74692.38752.9183
H91.00352.04342.75453.74272.63593.12992.91832.38751.6122
H101.00352.04342.75453.74273.12992.63592.38752.91831.6122

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 115.559 N1 C2 H7 107.709
N1 C2 H8 107.709 C2 N1 H9 111.011
C2 N1 H10 111.011 C2 C3 H4 110.874
C2 C3 H5 110.992 C2 C3 H6 110.992
C3 C2 H7 109.541 C3 C2 H8 109.541
H4 C3 H5 107.965 H4 C3 H6 107.965
H5 C3 H6 107.920 H7 C2 H8 106.376
H9 N1 H10 106.895
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.410 0.000    
2 C 0.550 0.000    
3 C 0.328 0.000    
4 H -0.072 0.000    
5 H -0.062 0.000    
6 H -0.062 0.000    
7 H -0.123 0.000    
8 H -0.123 0.000    
9 H -0.013 0.000    
10 H -0.013 0.000    


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.995 -0.919 0.000 1.355
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.700 -0.041 -0.013
y -0.041 5.138 0.041
z -0.013 0.041 4.851


<r2> (average value of r2) Å2
<r2> 58.568
(<r2>)1/2 7.653

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at HF/aug-cc-pVDZ
 hartrees
Energy at 0K-134.272930
Energy at 298.15K 
Nuclear repulsion energy 
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/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at HF/aug-cc-pVDZ
ABC
1.07468 0.29353 0.26226

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability