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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: B3PW91/6-31G*

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 B3PW91/6-31G*
 hartrees
Energy at 0K-135.122254
Energy at 298.15K-135.130430
Nuclear repulsion energy82.684225
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 B3PW91/6-31G*
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' 3479 3329 1.93      
2 A' 3120 2985 45.22      
3 A' 3056 2924 38.34      
4 A' 3042 2910 24.25      
5 A' 1703 1630 22.56      
6 A' 1529 1463 2.59      
7 A' 1511 1445 0.02      
8 A' 1432 1370 8.45      
9 A' 1396 1335 14.71      
10 A' 1173 1122 10.18      
11 A' 1083 1036 29.49      
12 A' 913 874 94.05      
13 A' 882 844 97.89      
14 A' 401 384 6.48      
15 A" 3568 3413 0.45      
16 A" 3123 2988 63.56      
17 A" 3091 2957 5.88      
18 A" 1521 1455 7.66      
19 A" 1409 1348 0.00      
20 A" 1284 1229 0.02      
21 A" 1018 973 1.50      
22 A" 782 748 1.62      
23 A" 308 295 47.63      
24 A" 258 247 10.45      

Unscaled Zero Point Vibrational Energy (zpe) 20541.0 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 19651.6 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 B3PW91/6-31G*
ABC
1.06914 0.29120 0.26039

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.309 -0.077 0.000
C2 0.000 0.572 0.000
C3 1.213 -0.361 0.000
H4 2.155 0.201 0.000
H5 1.211 -1.009 0.886
H6 1.211 -1.009 -0.886
H7 0.042 1.232 -0.876
H8 0.042 1.232 0.876
H9 -1.386 -0.686 0.812
H10 -1.386 -0.686 -0.812

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.46102.53783.47502.82962.82962.07492.07491.01851.0185
C21.46101.52992.18632.17962.17961.09761.09762.04072.0407
C32.53781.52991.09731.09761.09762.16202.16202.74232.7423
H43.47502.18631.09731.77211.77212.50832.50833.73993.7399
H52.82962.17961.09761.77211.77213.08092.52722.61863.1201
H62.82962.17961.09761.77211.77212.52723.08093.12012.6186
H72.07491.09762.16202.50833.08092.52721.75222.92742.3924
H82.07491.09762.16202.50832.52723.08091.75222.39242.9274
H91.01852.04072.74233.73992.61863.12012.92742.39241.6242
H101.01852.04072.74233.73993.12012.61862.39242.92741.6242

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 116.080 N1 C2 H7 107.531
N1 C2 H8 107.531 C2 N1 H9 109.490
C2 N1 H10 109.490 C2 C3 H4 111.584
C2 C3 H5 111.031 C2 C3 H6 111.031
C3 C2 H7 109.643 C3 C2 H8 109.643
H4 C3 H5 107.680 H4 C3 H6 107.680
H5 C3 H6 107.657 H7 C2 H8 105.913
H9 N1 H10 105.761
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.731     -1.000
2 C -0.193     0.448
3 C -0.514     -0.430
4 H 0.165     0.080
5 H 0.160     0.100
6 H 0.160     0.100
7 H 0.169     -0.013
8 H 0.169     -0.013
9 H 0.307     0.364
10 H 0.307     0.364


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.983 -1.086 0.000 1.465
CHELPG        
AIM        
ESP 0.933 -1.105 0.000 1.447


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> 58.522
(<r2>)1/2 7.650

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-135.121587
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 B3PW91/6-31G*
Rotational Constants (cm-1) from geometry optimized at B3PW91/6-31G*
ABC
1.06914 0.29120 0.26039

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability