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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: PBEPBE/6-31+G**

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 PBEPBE/6-31+G**
 hartrees
Energy at 0K-134.999819
Energy at 298.15K-135.007879
Nuclear repulsion energy82.152026
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 PBEPBE/6-31+G**
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' 3414 3375 2.33      
2 A' 3039 3005 43.94      
3 A' 2973 2939 37.44      
4 A' 2960 2927 29.21      
5 A' 1621 1602 29.11      
6 A' 1457 1440 4.20      
7 A' 1439 1423 0.15      
8 A' 1361 1345 13.27      
9 A' 1332 1317 13.90      
10 A' 1117 1104 10.56      
11 A' 1042 1030 28.33      
12 A' 867 857 14.96      
13 A' 812 803 181.05      
14 A' 391 387 8.68      
15 A" 3507 3467 0.34      
16 A" 3046 3011 52.78      
17 A" 3010 2975 8.42      
18 A" 1449 1433 10.43      
19 A" 1347 1332 0.06      
20 A" 1228 1214 0.01      
21 A" 976 965 1.25      
22 A" 756 747 1.30      
23 A" 287 284 39.06      
24 A" 249 246 16.07      

Unscaled Zero Point Vibrational Energy (zpe) 19839.5 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 19613.4 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 PBEPBE/6-31+G**
ABC
1.06117 0.28664 0.25687

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.316 -0.081 0.000
C2 0.000 0.571 0.000
C3 1.224 -0.359 0.000
H4 2.167 0.217 0.000
H5 1.226 -1.011 0.892
H6 1.226 -1.011 -0.892
H7 0.039 1.236 -0.882
H8 0.039 1.236 0.882
H9 -1.416 -0.685 0.822
H10 -1.416 -0.685 -0.822

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.46882.55493.49562.84992.84992.08552.08551.02491.0249
C21.46881.53742.19592.19132.19131.10531.10532.06372.0637
C32.55491.53741.10501.10451.10452.17382.17382.78382.7838
H43.49562.19591.10501.78511.78512.51902.51903.78493.7849
H52.84992.19131.10451.78511.78363.09902.54082.66293.1659
H62.84992.19131.10451.78511.78362.54083.09903.16592.6629
H72.08551.10532.17382.51903.09902.54081.76502.95162.4105
H82.08551.10532.17382.51902.54083.09901.76502.41052.9516
H91.02492.06372.78383.78492.66293.16592.95162.41051.6438
H101.02492.06372.78383.78493.16592.66292.41052.95161.6438

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 116.381 N1 C2 H7 107.386
N1 C2 H8 107.386 C2 N1 H9 110.437
C2 N1 H10 110.437 C2 C3 H4 111.363
C2 C3 H5 111.026 C2 C3 H6 111.026
C3 C2 H7 109.604 C3 C2 H8 109.604
H4 C3 H5 107.789 H4 C3 H6 107.789
H5 C3 H6 107.683 H7 C2 H8 105.957
H9 N1 H10 106.638
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.592      
2 C -0.262      
3 C -0.554      
4 H 0.167      
5 H 0.167      
6 H 0.167      
7 H 0.165      
8 H 0.165      
9 H 0.288      
10 H 0.288      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.021 -0.981 0.000 1.416
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.832 2.904 0.000
y 2.904 -20.975 0.000
z 0.000 0.000 -19.456
Traceless
 xyz
x -4.616 2.904 0.000
y 2.904 1.169 0.000
z 0.000 0.000 3.448
Polar
3z2-r26.895
x2-y2-3.857
xy2.904
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.172 -0.102 0.000
y -0.102 5.364 0.000
z 0.000 0.000 4.908


<r2> (average value of r2) Å2
<r2> 59.771
(<r2>)1/2 7.731

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at PBEPBE/6-31+G**
 hartrees
Energy at 0K-134.999497
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 PBEPBE/6-31+G**
Rotational Constants (cm-1) from geometry optimized at PBEPBE/6-31+G**
ABC
1.06117 0.28664 0.25687

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31+G**

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability