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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: BLYP/3-21G

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 BLYP/3-21G
 hartrees
Energy at 0K-134.345071
Energy at 298.15K-134.353139
Nuclear repulsion energy81.231506
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 BLYP/3-21G
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' 3231 3213 11.52      
2 A' 3019 3003 51.64      
3 A' 2973 2957 28.18      
4 A' 2957 2941 25.66      
5 A' 1682 1672 11.35      
6 A' 1530 1521 2.16      
7 A' 1506 1498 0.71      
8 A' 1414 1406 2.96      
9 A' 1361 1354 8.28      
10 A' 1125 1118 8.54      
11 A' 985 979 0.50      
12 A' 857 853 43.49      
13 A' 720 716 188.30      
14 A' 378 376 6.43      
15 A" 3323 3304 9.45      
16 A" 3032 3015 63.59      
17 A" 3000 2983 1.08      
18 A" 1530 1521 7.53      
19 A" 1379 1371 0.34      
20 A" 1272 1265 0.09      
21 A" 1006 1001 2.02      
22 A" 773 769 1.88      
23 A" 310 308 52.55      
24 A" 253 251 7.29      

Unscaled Zero Point Vibrational Energy (zpe) 19806.3 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 19697.4 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 BLYP/3-21G
ABC
1.03105 0.28003 0.25044

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.334 -0.097 0.000
C2 0.000 0.589 0.000
C3 1.243 -0.356 0.000
H4 2.184 0.222 0.000
H5 1.232 -1.003 0.895
H6 1.232 -1.003 -0.895
H7 0.035 1.242 -0.888
H8 0.035 1.242 0.888
H9 -1.418 -0.706 0.837
H10 -1.418 -0.706 -0.837

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.50042.59033.53292.86522.86522.11122.11121.03821.0382
C21.50041.56142.21472.20282.20281.10331.10332.09462.0946
C32.59031.56141.10441.10411.10412.19162.19162.81142.8114
H43.53292.21471.10441.79051.79052.53962.53963.81263.8126
H52.86522.20281.10411.79051.79033.10692.54402.66773.1802
H62.86522.20281.10411.79051.79032.54403.10693.18022.6677
H72.11121.10332.19162.53963.10692.54401.77692.98012.4303
H82.11121.10332.19162.53962.54403.10691.77692.43032.9801
H91.03822.09462.81143.81262.66773.18022.98012.43031.6740
H101.03822.09462.81143.81263.18022.66772.43032.98011.6740

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 115.549 N1 C2 H7 107.380
N1 C2 H8 107.380 C2 N1 H9 109.856
C2 N1 H10 109.856 C2 C3 H4 111.199
C2 C3 H5 110.281 C2 C3 H6 110.281
C3 C2 H7 109.464 C3 C2 H8 109.464
H4 C3 H5 108.332 H4 C3 H6 108.332
H5 C3 H6 108.332 H7 C2 H8 107.280
H9 N1 H10 107.458
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.592      
2 C -0.231      
3 C -0.533      
4 H 0.169      
5 H 0.168      
6 H 0.168      
7 H 0.186      
8 H 0.186      
9 H 0.240      
10 H 0.240      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.929 -1.087 0.000 1.430
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 60.306
(<r2>)1/2 7.766

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at BLYP/3-21G
 hartrees
Energy at 0K-134.343568
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 BLYP/3-21G
Rotational Constants (cm-1) from geometry optimized at BLYP/3-21G
ABC
1.03105 0.28003 0.25044

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability