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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: B3LYP/CEP-121G

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 B3LYP/CEP-121G
 hartrees
Energy at 0K-25.382978
Energy at 298.15K-25.390974
Nuclear repulsion energy49.395942
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 B3LYP/CEP-121G
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' 3483 3394 3.92      
2 A' 3055 2977 84.03      
3 A' 2998 2921 44.44      
4 A' 2967 2892 43.87      
5 A' 1698 1654 33.50      
6 A' 1523 1484 5.05      
7 A' 1505 1467 0.25      
8 A' 1421 1385 7.48      
9 A' 1386 1350 16.84      
10 A' 1139 1110 19.39      
11 A' 1059 1032 28.05      
12 A' 879 856 3.15      
13 A' 638 621 312.33      
14 A' 390 380 17.34      
15 A" 3609 3517 0.84      
16 A" 3069 2991 107.83      
17 A" 3036 2958 1.61      
18 A" 1513 1474 8.27      
19 A" 1373 1338 0.20      
20 A" 1263 1231 0.06      
21 A" 993 967 0.09      
22 A" 778 759 1.81      
23 A" 261 254 27.78      
24 A" 235 229 27.23      

Unscaled Zero Point Vibrational Energy (zpe) 20134.5 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 19621.0 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 B3LYP/CEP-121G
ABC
1.05213 0.28105 0.25223

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.320 -0.082 0.000
C2 0.000 0.591 0.000
C3 1.234 -0.356 0.000
H4 2.174 0.215 0.000
H5 1.228 -1.004 0.889
H6 1.228 -1.004 -0.889
H7 0.042 1.248 -0.880
H8 0.042 1.248 0.880
H9 -1.524 -0.615 0.843
H10 -1.524 -0.615 -0.843

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.48192.56883.50732.85242.85242.09752.09751.01731.0173
C21.48191.55532.20652.20032.20031.09921.09922.11782.1178
C32.56881.55531.10061.09981.09982.18412.18412.89502.8950
H43.50732.20651.10061.78061.78062.52782.52783.88263.8826
H52.85242.20031.09981.78061.77853.09982.54562.78003.2749
H62.85242.20031.09981.78061.77852.54563.09983.27492.7800
H72.09751.09922.18412.52783.09982.54561.75932.98132.4339
H82.09751.09922.18412.52782.54563.09981.75932.43392.9813
H91.01732.11782.89503.88262.78003.27492.98132.43391.6850
H101.01732.11782.89503.88263.27492.78002.43392.98131.6850

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 115.489 N1 C2 H7 107.787
N1 C2 H8 107.787 C2 N1 H9 114.577
C2 N1 H10 114.577 C2 C3 H4 111.210
C2 C3 H5 110.761 C2 C3 H6 110.761
C3 C2 H7 109.531 C3 C2 H8 109.531
H4 C3 H5 108.038 H4 C3 H6 108.038
H5 C3 H6 107.908 H7 C2 H8 106.310
H9 N1 H10 111.822
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.558      
2 C -0.202      
3 C -0.437      
4 H 0.135      
5 H 0.129      
6 H 0.129      
7 H 0.143      
8 H 0.143      
9 H 0.258      
10 H 0.258      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.749 -1.005 0.000 1.253
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 5.392 -0.064 -0.093
y -0.064 4.860 -0.085
z -0.093 -0.085 4.445


<r2> (average value of r2) Å2
<r2> 52.887
(<r2>)1/2 7.272

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at B3LYP/CEP-121G
 hartrees
Energy at 0K-25.382603
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 B3LYP/CEP-121G
Rotational Constants (cm-1) from geometry optimized at B3LYP/CEP-121G
ABC
1.05213 0.28105 0.25223

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability