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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: B3PW91/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 B3PW91/cc-pVTZ
 hartrees
Energy at 0K-135.179091
Energy at 298.15K-135.187222
Nuclear repulsion energy82.920716
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/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' 3498 3364 1.11      
2 A' 3093 2975 44.15      
3 A' 3033 2916 35.98      
4 A' 3021 2905 22.67      
5 A' 1657 1594 20.93      
6 A' 1498 1441 2.81      
7 A' 1480 1423 0.14      
8 A' 1400 1346 9.66      
9 A' 1375 1323 10.54      
10 A' 1151 1107 9.34      
11 A' 1072 1030 27.18      
12 A' 895 860 27.87      
13 A' 854 821 148.08      
14 A' 398 383 6.24      
15 A" 3578 3440 0.10      
16 A" 3097 2978 54.78      
17 A" 3061 2943 6.55      
18 A" 1486 1429 7.85      
19 A" 1387 1334 0.04      
20 A" 1267 1218 0.05      
21 A" 1004 965 0.89      
22 A" 775 746 1.50      
23 A" 283 272 28.01      
24 A" 246 237 15.56      

Unscaled Zero Point Vibrational Energy (zpe) 20304.2 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 19524.6 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/cc-pVTZ
ABC
1.07484 0.29278 0.26174

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.304 -0.083 0.000
C2 0.000 0.571 0.000
C3 1.211 -0.356 0.000
H4 2.147 0.208 0.000
H5 1.210 -1.001 0.883
H6 1.210 -1.001 -0.883
H7 0.041 1.229 -0.872
H8 0.041 1.229 0.872
H9 -1.392 -0.685 0.810
H10 -1.392 -0.685 -0.810

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.45882.52973.46392.81802.81802.07172.07171.01341.0134
C21.45881.52462.17792.17082.17081.09371.09372.04262.0426
C32.52971.52461.09331.09321.09322.15432.15432.74612.7461
H43.46392.17791.09331.76631.76632.49802.49803.73953.7395
H52.81802.17081.09321.76631.76543.06892.51752.62213.1204
H62.81802.17081.09321.76631.76542.51753.06893.12042.6221
H72.07171.09372.15432.49803.06892.51751.74482.92402.3921
H82.07171.09372.15432.49802.51753.06891.74482.39212.9240
H91.01342.04262.74613.73952.62213.12042.92402.39211.6207
H101.01342.04262.74613.73953.12042.62212.39212.92401.6207

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 115.955 N1 C2 H7 107.657
N1 C2 H8 107.657 C2 N1 H9 110.119
C2 N1 H10 110.119 C2 C3 H4 111.527
C2 C3 H5 110.964 C2 C3 H6 110.964
C3 C2 H7 109.629 C3 C2 H8 109.629
H4 C3 H5 107.761 H4 C3 H6 107.761
H5 C3 H6 107.694 H7 C2 H8 105.817
H9 N1 H10 106.185
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.310      
2 C -0.073      
3 C -0.270      
4 H 0.080      
5 H 0.081      
6 H 0.081      
7 H 0.086      
8 H 0.086      
9 H 0.120      
10 H 0.120      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.847 -0.897 0.000 1.234
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> 58.431
(<r2>)1/2 7.644

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at B3PW91/cc-pVTZ
 hartrees
Energy at 0K-135.178831
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/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at B3PW91/cc-pVTZ
ABC
1.07484 0.29278 0.26174

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability