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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: B3PW91/3-21G

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 B3PW91/3-21G
 hartrees
Energy at 0K-134.383785
Energy at 298.15K-134.391913
Nuclear repulsion energy82.119923
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 B3PW91/3-21G
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' 3422 3290 2.19      
2 A' 3118 2997 40.19      
3 A' 3061 2942 29.89      
4 A' 3042 2924 20.30      
5 A' 1723 1656 19.53      
6 A' 1558 1498 4.32      
7 A' 1539 1479 1.65      
8 A' 1446 1390 7.58      
9 A' 1397 1343 5.91      
10 A' 1162 1116 13.16      
11 A' 1042 1002 7.35      
12 A' 892 857 19.63      
13 A' 709 682 260.04      
14 A' 392 377 8.54      
15 A" 3523 3386 0.69      
16 A" 3126 3005 54.04      
17 A" 3094 2974 1.49      
18 A" 1559 1498 9.91      
19 A" 1409 1355 0.13      
20 A" 1299 1248 0.02      
21 A" 1026 986 1.75      
22 A" 790 759 3.17      
23 A" 311 299 55.23      
24 A" 257 247 10.27      

Unscaled Zero Point Vibrational Energy (zpe) 20448.6 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 19655.2 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 B3PW91/3-21G
ABC
1.04912 0.28714 0.25681

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.310 -0.100 0.000
C2 0.000 0.582 0.000
C3 1.228 -0.354 0.000
H4 2.165 0.217 0.000
H5 1.217 -0.998 0.889
H6 1.217 -0.998 -0.889
H7 0.036 1.234 -0.881
H8 0.036 1.234 0.881
H9 -1.434 -0.678 0.836
H10 -1.434 -0.678 -0.836

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.47682.55013.48872.82482.82482.09012.09011.02361.0236
C21.47681.54412.19512.18332.18331.09681.09682.08392.0839
C32.55011.54411.09751.09761.09762.17252.17252.80842.8084
H43.48872.19511.09751.77891.77892.51812.51813.80123.8012
H52.82482.18331.09761.77891.77863.08372.52482.67043.1787
H62.82482.18331.09761.77891.77862.52483.08373.17872.6704
H72.09011.09682.17252.51813.08372.52481.76232.96082.4126
H82.09011.09682.17252.51812.52483.08371.76232.41262.9608
H91.02362.08392.80843.80122.67043.17872.96082.41261.6714
H101.02362.08392.80843.80123.17872.67042.41262.96081.6714

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 115.143 N1 C2 H7 107.697
N1 C2 H8 107.697 C2 N1 H9 111.622
C2 N1 H10 111.622 C2 C3 H4 111.280
C2 C3 H5 110.337 C2 C3 H6 110.337
C3 C2 H7 109.535 C3 C2 H8 109.535
H4 C3 H5 108.276 H4 C3 H6 108.276
H5 C3 H6 108.242 H7 C2 H8 106.905
H9 N1 H10 109.455
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.680      
2 C -0.287      
3 C -0.633      
4 H 0.203      
5 H 0.202      
6 H 0.202      
7 H 0.223      
8 H 0.223      
9 H 0.274      
10 H 0.274      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.900 -1.109 0.000 1.428
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> 59.139
(<r2>)1/2 7.690

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at B3PW91/3-21G
 hartrees
Energy at 0K-134.382570
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 B3PW91/3-21G
Rotational Constants (cm-1) from geometry optimized at B3PW91/3-21G
ABC
1.04912 0.28714 0.25681

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability