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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-25.355391
Energy at 298.15K-25.363468
Nuclear repulsion energy49.665483
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' 3519 3368 1.10      
2 A' 3139 3005 59.93      
3 A' 3083 2951 43.00      
4 A' 3058 2928 25.71      
5 A' 1678 1606 23.41      
6 A' 1495 1431 4.30      
7 A' 1476 1413 0.01      
8 A' 1404 1344 14.30      
9 A' 1360 1302 12.88      
10 A' 1153 1103 11.63      
11 A' 1082 1035 32.24      
12 A' 890 852 22.93      
13 A' 882 844 148.41      
14 A' 384 367 7.34      
15 A" 3614 3459 0.02      
16 A" 3146 3011 90.89      
17 A" 3117 2983 2.26      
18 A" 1487 1424 9.27      
19 A" 1376 1317 0.01      
20 A" 1246 1193 0.01      
21 A" 989 947 2.46      
22 A" 757 725 2.84      
23 A" 280 268 33.25      
24 A" 250 239 34.54      

Unscaled Zero Point Vibrational Energy (zpe) 20431.7 cm-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 19557.3 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
1.04497 0.28818 0.25694

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 -1.318 -0.077 0.000
C2 0.000 0.583 0.000
C3 1.218 -0.369 0.000
H4 2.169 0.193 0.000
H5 1.211 -1.019 0.892
H6 1.211 -1.019 -0.892
H7 0.045 1.244 -0.882
H8 0.045 1.244 0.882
H9 -1.382 -0.691 0.815
H10 -1.382 -0.691 -0.815

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.47422.55313.49792.84242.84242.09352.09351.02181.0218
C21.47421.54602.20422.19762.19761.10341.10342.04842.0484
C32.55311.54601.10451.10421.10422.18122.18122.74402.7440
H43.49792.20421.10451.78431.78432.52932.52933.74933.7493
H52.84242.19761.10421.78431.78463.10362.54652.61483.1216
H62.84242.19761.10421.78431.78462.54653.10363.12162.6148
H72.09351.10342.18122.52933.10362.54651.76372.94282.4056
H82.09351.10342.18122.52932.54653.10361.76372.40562.9428
H91.02182.04842.74403.74932.61483.12162.94282.40561.6290
H101.02182.04842.74403.74933.12162.61482.40562.94281.6290

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 115.400 N1 C2 H7 107.755
N1 C2 H8 107.755 C2 N1 H9 108.961
C2 N1 H10 108.961 C2 C3 H4 111.445
C2 C3 H5 110.934 C2 C3 H6 110.934
C3 C2 H7 109.699 C3 C2 H8 109.699
H4 C3 H5 107.775 H4 C3 H6 107.775
H5 C3 H6 107.819 H7 C2 H8 106.110
H9 N1 H10 105.719
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 -0.497      
2 C -0.248      
3 C -0.446      
4 H 0.145      
5 H 0.134      
6 H 0.134      
7 H 0.141      
8 H 0.141      
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
  1.191 -1.154 0.000 1.658
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.098 3.027 0.000
y 3.027 -19.719 0.000
z 0.000 0.000 -18.470
Traceless
 xyz
x -5.004 3.027 0.000
y 3.027 1.565 0.000
z 0.000 0.000 3.439
Polar
3z2-r26.878
x2-y2-4.379
xy3.027
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.669 0.075 0.000
y 0.075 4.157 0.000
z 0.000 0.000 4.117


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