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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: B1B95/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS trans 1A'
Energy calculated at B1B95/CEP-31G
 hartrees
Energy at 0K-25.319618
Energy at 298.15K-25.327421
Nuclear repulsion energy49.394371
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 B1B95/CEP-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3610 3456 0.07      
2 A' 3144 3010 83.64      
3 A' 3078 2947 51.88      
4 A' 3050 2920 36.38      
5 A' 1677 1605 40.98      
6 A' 1508 1443 9.07      
7 A' 1492 1429 0.24      
8 A' 1413 1353 13.83      
9 A' 1377 1318 8.91      
10 A' 1164 1114 33.48      
11 A' 1085 1039 24.20      
12 A' 899 861 1.80      
13 A' 520 498 336.94      
14 A' 376 360 58.53      
15 A" 3746 3587 1.38      
16 A" 3155 3021 115.84      
17 A" 3121 2988 5.14      
18 A" 1497 1434 9.84      
19 A" 1355 1297 0.52      
20 A" 1243 1190 0.95      
21 A" 975 933 0.24      
22 A" 770 737 6.53      
23 A" 252 241 1.35      
24 A" 194 186 58.39      

Unscaled Zero Point Vibrational Energy (zpe) 20349.0 cm-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 19484.1 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 B1B95/CEP-31G
ABC
1.05285 0.28176 0.25316

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.302 -0.111 0.000
C2 0.000 0.577 0.000
C3 1.243 -0.358 0.000
H4 2.183 0.223 0.000
H5 1.244 -1.008 0.893
H6 1.244 -1.008 -0.893
H7 0.036 1.239 -0.881
H8 0.036 1.239 0.881
H9 -1.544 -0.612 0.849
H10 -1.544 -0.612 -0.849

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.47212.55693.50042.84322.84322.09522.09521.01541.0154
C21.47211.55542.21102.20342.20341.10341.10342.12562.1256
C32.55691.55541.10501.10411.10412.18762.18762.92492.9249
H43.50042.21101.10501.78701.78702.53302.53303.91263.9126
H52.84322.20341.10411.78701.78573.10742.55112.81673.3116
H62.84322.20341.10411.78701.78572.55113.10743.31162.8167
H72.09521.10342.18762.53303.10742.55111.76292.98662.4343
H82.09521.10342.18762.53302.55113.10741.76292.43432.9866
H91.01542.12562.92493.91262.81673.31162.98662.43431.6984
H101.01542.12562.92493.91263.31162.81672.43432.98661.6984

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 115.226 N1 C2 H7 108.026
N1 C2 H8 108.026 C2 N1 H9 116.205
C2 N1 H10 116.205 C2 C3 H4 111.298
C2 C3 H5 110.749 C2 C3 H6 110.749
C3 C2 H7 109.557 C3 C2 H8 109.557
H4 C3 H5 107.988 H4 C3 H6 107.988
H5 C3 H6 107.938 H7 C2 H8 106.042
H9 N1 H10 113.503
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.512      
2 C -0.250      
3 C -0.408      
4 H 0.135      
5 H 0.129      
6 H 0.129      
7 H 0.142      
8 H 0.142      
9 H 0.247      
10 H 0.247      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.794 -1.070 0.000 1.333
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.981 3.300 0.000
y 3.300 -20.199 0.000
z 0.000 0.000 -18.245
Traceless
 xyz
x -3.759 3.300 0.000
y 3.300 0.413 0.000
z 0.000 0.000 3.345
Polar
3z2-r26.690
x2-y2-2.781
xy3.300
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.463 0.162 0.000
y 0.162 3.862 0.000
z 0.000 0.000 4.008


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000