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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: B1B95/6-31+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 B1B95/6-31+G**
 hartrees
Energy at 0K-135.106020
Energy at 298.15K-135.114143
Nuclear repulsion energy82.865245
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 B1B95/6-31+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' 3535 3382 0.74      
2 A' 3126 2991 43.74      
3 A' 3062 2929 36.64      
4 A' 3044 2912 27.41      
5 A' 1668 1595 32.28      
6 A' 1502 1437 3.79      
7 A' 1485 1421 0.17      
8 A' 1408 1347 15.40      
9 A' 1375 1315 12.79      
10 A' 1153 1103 12.73      
11 A' 1083 1036 29.53      
12 A' 894 856 4.55      
13 A' 835 799 193.28      
14 A' 399 382 8.76      
15 A" 3628 3471 1.33      
16 A" 3131 2995 58.54      
17 A" 3099 2964 5.67      
18 A" 1493 1428 9.62      
19 A" 1385 1325 0.11      
20 A" 1264 1209 0.00      
21 A" 1001 958 1.20      
22 A" 773 739 1.03      
23 A" 290 277 38.82      
24 A" 250 239 18.00      

Unscaled Zero Point Vibrational Energy (zpe) 20440.6 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 19553.5 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 B1B95/6-31+G**
ABC
1.07529 0.29211 0.26145

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.302 -0.084 0.000
C2 0.000 0.569 0.000
C3 1.213 -0.356 0.000
H4 2.148 0.212 0.000
H5 1.214 -1.002 0.884
H6 1.214 -1.002 -0.884
H7 0.038 1.228 -0.874
H8 0.038 1.228 0.874
H9 -1.408 -0.678 0.816
H10 -1.408 -0.678 -0.816

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.45692.52983.46332.82022.82022.06922.06921.01421.0142
C21.45691.52572.17792.17332.17331.09481.09482.05012.0501
C32.52981.52571.09471.09461.09462.15672.15672.76382.7638
H43.46332.17791.09471.76901.76902.49932.49933.75583.7558
H52.82022.17331.09461.76901.76773.07282.52032.64273.1413
H62.82022.17331.09461.76901.76772.52033.07283.14132.6427
H72.06921.09482.15672.49933.07282.52031.74802.92862.3928
H82.06921.09482.15672.49932.52033.07281.74802.39282.9286
H91.01422.05012.76383.75582.64273.14132.92862.39281.6311
H101.01422.05012.76383.75583.14132.64272.39282.92861.6311

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 116.008 N1 C2 H7 107.521
N1 C2 H8 107.521 C2 N1 H9 110.846
C2 N1 H10 110.846 C2 C3 H4 111.369
C2 C3 H5 111.003 C2 C3 H6 111.003
C3 C2 H7 109.679 C3 C2 H8 109.679
H4 C3 H5 107.804 H4 C3 H6 107.804
H5 C3 H6 107.695 H7 C2 H8 105.941
H9 N1 H10 107.058
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.619      
2 C -0.212      
3 C -0.517      
4 H 0.156      
5 H 0.154      
6 H 0.154      
7 H 0.154      
8 H 0.154      
9 H 0.287      
10 H 0.287      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.042 -0.986 0.000 1.434
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.468 2.864 0.000
y 2.864 -20.627 0.000
z 0.000 0.000 -19.160
Traceless
 xyz
x -4.574 2.864 0.000
y 2.864 1.187 0.000
z 0.000 0.000 3.388
Polar
3z2-r26.775
x2-y2-3.841
xy2.864
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.670 -0.039 0.000
y -0.039 5.036 0.000
z 0.000 0.000 4.692


<r2> (average value of r2) Å2
<r2> 58.766
(<r2>)1/2 7.666

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at B1B95/6-31+G**
 hartrees
Energy at 0K-135.105338
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 B1B95/6-31+G**
Rotational Constants (cm-1) from geometry optimized at B1B95/6-31+G**
ABC
1.07529 0.29211 0.26145

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability