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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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 mPW1PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-135.159561
Energy at 298.15K-135.167688
Nuclear repulsion energy82.784801
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 mPW1PW91/aug-cc-pVDZ
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' 3522 3375 1.93      
2 A' 3126 2996 44.33      
3 A' 3064 2936 34.39      
4 A' 3042 2915 24.74      
5 A' 1650 1581 22.17      
6 A' 1484 1422 2.88      
7 A' 1466 1404 0.29      
8 A' 1395 1337 15.54      
9 A' 1364 1307 7.50      
10 A' 1155 1107 11.28      
11 A' 1091 1045 24.48      
12 A' 900 862 3.59      
13 A' 846 810 152.02      
14 A' 403 387 6.86      
15 A" 3607 3457 0.70      
16 A" 3131 3000 56.68      
17 A" 3100 2970 4.25      
18 A" 1470 1409 8.37      
19 A" 1383 1325 0.07      
20 A" 1261 1208 0.06      
21 A" 1002 960 0.95      
22 A" 775 742 1.28      
23 A" 280 268 24.77      
24 A" 242 232 19.39      

Unscaled Zero Point Vibrational Energy (zpe) 20377.8 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 19528.0 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 mPW1PW91/aug-cc-pVDZ
ABC
1.06899 0.29254 0.26157

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.303 -0.085 0.000
C2 0.000 0.571 0.000
C3 1.211 -0.355 0.000
H4 2.150 0.216 0.000
H5 1.212 -1.003 0.888
H6 1.212 -1.003 -0.888
H7 0.037 1.231 -0.878
H8 0.037 1.231 0.878
H9 -1.396 -0.687 0.813
H10 -1.396 -0.687 -0.813

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.45892.52863.46622.82062.82062.07352.07351.01581.0158
C21.45891.52452.17922.17582.17581.09901.09902.04772.0477
C32.52861.52451.09901.09911.09912.15972.15972.75092.7509
H43.46622.17921.09901.77591.77592.50312.50313.74853.7485
H52.82062.17581.09911.77591.77563.08032.52412.62803.1292
H62.82062.17581.09911.77591.77562.52413.08033.12922.6280
H72.07351.09902.15972.50313.08032.52411.75562.93142.3958
H82.07351.09902.15972.50312.52413.08031.75562.39582.9314
H91.01582.04772.75093.74852.62803.12922.93142.39581.6251
H101.01582.04772.75093.74853.12922.62802.39582.93141.6251

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 115.876 N1 C2 H7 107.477
N1 C2 H8 107.477 C2 N1 H9 110.390
C2 N1 H10 110.390 C2 C3 H4 111.296
C2 C3 H5 111.021 C2 C3 H6 111.021
C3 C2 H7 109.758 C3 C2 H8 109.758
H4 C3 H5 107.791 H4 C3 H6 107.791
H5 C3 H6 107.760 H7 C2 H8 106.017
H9 N1 H10 106.238
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.278      
2 C 0.638      
3 C 0.448      
4 H -0.123      
5 H -0.121      
6 H -0.121      
7 H -0.202      
8 H -0.202      
9 H -0.020      
10 H -0.020      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.970 -0.883 0.000 1.311
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.231 2.587 0.000
y 2.587 -20.581 0.000
z 0.000 0.000 -19.230
Traceless
 xyz
x -4.325 2.587 0.000
y 2.587 1.149 0.000
z 0.000 0.000 3.176
Polar
3z2-r26.352
x2-y2-3.649
xy2.587
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.311 -0.046 0.000
y -0.046 5.571 0.000
z 0.000 0.000 5.173


<r2> (average value of r2) Å2
<r2> 58.716
(<r2>)1/2 7.663

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at mPW1PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-135.159636
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 mPW1PW91/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/aug-cc-pVDZ
ABC
1.06899 0.29254 0.26157

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability