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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: HF/6-31G

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 HF/6-31G
 hartrees
Energy at 0K-134.192793
Energy at 298.15K-134.200967
Nuclear repulsion energy83.007330
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 HF/6-31G
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' 3791 3423 0.79      
2 A' 3248 2933 69.15      
3 A' 3203 2892 35.59      
4 A' 3176 2868 35.40      
5 A' 1844 1665 36.56      
6 A' 1664 1502 3.62      
7 A' 1649 1489 0.36      
8 A' 1571 1419 4.96      
9 A' 1532 1383 11.94      
10 A' 1248 1127 22.46      
11 A' 1152 1040 32.18      
12 A' 961 868 4.04      
13 A' 640 578 371.14      
14 A' 435 393 25.48      
15 A" 3910 3531 4.35      
16 A" 3259 2942 98.47      
17 A" 3229 2915 0.01      
18 A" 1650 1490 6.32      
19 A" 1503 1357 0.48      
20 A" 1393 1258 0.68      
21 A" 1082 977 0.00      
22 A" 852 770 1.86      
23 A" 282 254 16.08      
24 A" 251 226 39.64      

Unscaled Zero Point Vibrational Energy (zpe) 21762.1 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 19649.0 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 HF/6-31G
ABC
1.08537 0.29039 0.26070

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.282 -0.114 0.000
C2 0.000 0.570 0.000
C3 1.226 -0.350 0.000
H4 2.147 0.223 0.000
H5 1.228 -0.989 0.877
H6 1.228 -0.989 -0.877
H7 0.032 1.219 -0.867
H8 0.032 1.219 0.867
H9 -1.524 -0.604 0.831
H10 -1.524 -0.604 -0.831

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.45332.51903.44602.79992.79992.06342.06340.99490.9949
C21.45331.53262.17512.17022.17021.08381.08382.09572.0957
C32.51901.53261.08541.08541.08542.15372.15372.88352.8835
H43.44602.17511.08541.75611.75612.49332.49333.85383.8538
H52.79992.17021.08541.75611.75443.05792.51152.77923.2620
H62.79992.17021.08541.75611.75442.51153.05793.26202.7792
H72.06341.08382.15372.49333.05792.51151.73452.93802.3976
H82.06341.08382.15372.49332.51153.05791.73452.39762.9380
H90.99492.09572.88353.85382.77923.26202.93802.39761.6625
H100.99492.09572.88353.85383.26202.77922.39762.93801.6625

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 115.027 N1 C2 H7 107.958
N1 C2 H8 107.958 C2 N1 H9 116.497
C2 N1 H10 116.497 C2 C3 H4 111.219
C2 C3 H5 110.831 C2 C3 H6 110.831
C3 C2 H7 109.612 C3 C2 H8 109.612
H4 C3 H5 107.992 H4 C3 H6 107.992
H5 C3 H6 107.843 H7 C2 H8 106.302
H9 N1 H10 113.331
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.851 -0.343    
2 C -0.094 0.040    
3 C -0.451 0.089    
4 H 0.146 0.091    
5 H 0.144 -1.283    
6 H 0.144 -0.064    
7 H 0.162 -0.119    
8 H 0.162 0.702    
9 H 0.319 0.441    
10 H 0.319 0.446    


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.742 -0.952 0.000 1.207
CHELPG 0.354 0.531 1.018 1.201
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 4.458 -0.096 -0.120
y -0.096 4.067 -0.212
z -0.120 -0.212 3.672


<r2> (average value of r2) Å2
<r2> 58.823
(<r2>)1/2 7.670

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at HF/6-31G
 hartrees
Energy at 0K-134.192692
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 HF/6-31G
Rotational Constants (cm-1) from geometry optimized at HF/6-31G
ABC
1.08537 0.29039 0.26070

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability