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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: G4

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 G4
 hartrees
Energy at 0K-135.058694
Energy at 298.15K-135.053328
HF Energy-135.186629
Nuclear repulsion energy82.591465
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/6-31G(2df,p)
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' 3473 3352 1.12      
2 A' 3091 2983 43.88      
3 A' 3026 2920 37.68      
4 A' 3019 2913 21.16      
5 A' 1666 1608 16.87      
6 A' 1506 1453 0.92      
7 A' 1485 1433 0.01      
8 A' 1407 1358 4.86      
9 A' 1383 1335 16.21      
10 A' 1157 1116 9.74      
11 A' 1061 1024 24.82      
12 A' 907 875 83.09      
13 A' 864 834 79.05      
14 A' 400 386 5.20      
15 A" 3548 3424 0.14      
16 A" 3093 2985 56.60      
17 A" 3055 2948 8.50      
18 A" 1495 1443 5.36      
19 A" 1395 1346 0.03      
20 A" 1273 1229 0.04      
21 A" 1009 974 1.05      
22 A" 778 751 1.08      
23 A" 295 285 32.67      
24 A" 254 245 11.61      

Unscaled Zero Point Vibrational Energy (zpe) 20320.2 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 19609.0 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/6-31G(2df,p)
ABC
1.06554 0.29040 0.25946

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.312 -0.079 0.000
C2 0.000 0.574 0.000
C3 1.215 -0.361 0.000
H4 2.155 0.202 0.000
H5 1.212 -1.008 0.885
H6 1.212 -1.008 -0.885
H7 0.044 1.233 -0.876
H8 0.044 1.233 0.876
H9 -1.387 -0.690 0.810
H10 -1.387 -0.690 -0.810

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.46552.54273.47852.83132.83132.08032.08031.01701.0170
C21.46551.53352.18712.18082.18081.09711.09712.04352.0435
C32.54271.53351.09611.09641.09642.16342.16342.74452.7445
H43.47852.18711.09611.77171.77172.50732.50733.74113.7411
H52.83132.18081.09641.77171.77043.08032.52712.61893.1186
H62.83132.18081.09641.77171.77042.52713.08033.11862.6189
H72.08031.09712.16342.50733.08032.52711.75232.93022.3976
H82.08031.09712.16342.50732.52713.08031.75232.39762.9302
H91.01702.04352.74453.74112.61893.11862.93022.39761.6195
H101.01702.04352.74453.74113.11862.61892.39762.93021.6195

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 115.987 N1 C2 H7 107.760
N1 C2 H8 107.760 C2 N1 H9 110.219
C2 N1 H10 110.219 C2 C3 H4 111.566
C2 C3 H5 110.877 C2 C3 H6 110.877
C3 C2 H7 109.423 C3 C2 H8 109.423
H4 C3 H5 107.819 H4 C3 H6 107.819
H5 C3 H6 107.721 H7 C2 H8 106.018
H9 N1 H10 106.467
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.494      
2 C -0.115      
3 C -0.368      
4 H 0.111      
5 H 0.108      
6 H 0.108      
7 H 0.105      
8 H 0.105      
9 H 0.220      
10 H 0.220      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.838 -0.936 0.000 1.256
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> 58.646
(<r2>)1/2 7.658

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at G4
 hartrees
Energy at 0K-135.058911
Energy at 298.15K-135.053517
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 B3LYP/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-31G(2df,p)
ABC
1.06554 0.29040 0.25946

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability