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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: PBEPBE/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-135.039758
Energy at 298.15K-135.047788
Nuclear repulsion energy82.397494
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/aug-cc-pVTZ
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' 3398 3376 3.45      
2 A' 3019 2999 43.12      
3 A' 2959 2939 33.17      
4 A' 2949 2930 23.82      
5 A' 1606 1595 19.25      
6 A' 1449 1440 2.82      
7 A' 1431 1422 0.17      
8 A' 1349 1341 9.06      
9 A' 1328 1319 11.43      
10 A' 1112 1105 8.71      
11 A' 1035 1029 23.14      
12 A' 866 860 18.75      
13 A' 811 806 139.50      
14 A' 387 385 6.66      
15 A" 3476 3453 0.24      
16 A" 3026 3007 46.95      
17 A" 2987 2968 7.23      
18 A" 1439 1429 8.60      
19 A" 1344 1335 0.03      
20 A" 1227 1219 0.12      
21 A" 973 967 0.86      
22 A" 753 748 1.39      
23 A" 267 265 23.11      
24 A" 240 239 17.92      

Unscaled Zero Point Vibrational Energy (zpe) 19715.0 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 19586.9 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/aug-cc-pVTZ
ABC
1.06438 0.28882 0.25853

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.312 -0.085 0.000
C2 0.000 0.572 0.000
C3 1.220 -0.355 0.000
H4 2.159 0.218 0.000
H5 1.221 -1.004 0.889
H6 1.221 -1.004 -0.889
H7 0.038 1.234 -0.879
H8 0.038 1.234 0.879
H9 -1.404 -0.691 0.818
H10 -1.404 -0.691 -0.818

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.46752.54633.48502.83752.83752.08212.08211.02191.0219
C21.46751.53192.18822.18252.18251.10131.10132.05782.0578
C32.54631.53191.10111.10051.10052.16672.16672.76852.7685
H43.48502.18821.10111.77921.77922.51102.51103.76753.7675
H52.83752.18251.10051.77921.77823.08762.53102.64433.1464
H62.83752.18251.10051.77921.77822.53103.08763.14642.6443
H72.08211.10132.16672.51103.08762.53101.75872.94352.4059
H82.08211.10132.16672.51102.53103.08761.75872.40592.9435
H91.02192.05782.76853.76752.64433.14642.94352.40591.6351
H101.02192.05782.76853.76753.14642.64432.40592.94351.6351

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 116.178 N1 C2 H7 107.445
N1 C2 H8 107.445 C2 N1 H9 110.224
C2 N1 H10 110.224 C2 C3 H4 111.365
C2 C3 H5 110.944 C2 C3 H6 110.944
C3 C2 H7 109.651 C3 C2 H8 109.651
H4 C3 H5 107.826 H4 C3 H6 107.826
H5 C3 H6 107.781 H7 C2 H8 105.968
H9 N1 H10 106.257
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.383      
2 C -0.042      
3 C -0.630      
4 H 0.203      
5 H 0.182      
6 H 0.182      
7 H 0.189      
8 H 0.189      
9 H 0.054      
10 H 0.054      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.919 -0.847 0.000 1.250
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.466 2.552 0.000
y 2.552 -20.937 0.000
z 0.000 0.000 -19.533
Traceless
 xyz
x -4.231 2.552 0.000
y 2.552 1.062 0.000
z 0.000 0.000 3.168
Polar
3z2-r26.337
x2-y2-3.528
xy2.552
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.871 -0.081 0.000
y -0.081 5.970 0.000
z 0.000 0.000 5.475


<r2> (average value of r2) Å2
<r2> 59.385
(<r2>)1/2 7.706

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at PBEPBE/aug-cc-pVTZ
 hartrees
Energy at 0K-135.039555
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/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at PBEPBE/aug-cc-pVTZ
ABC
1.06438 0.28882 0.25853

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability