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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: HSEh1PBE/6-31+G**

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 HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-135.031995
Energy at 298.15K-135.040141
HF Energy-135.031995
Nuclear repulsion energy82.818318
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 HSEh1PBE/6-31+G**
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' 3542 3382 0.61      
2 A' 3128 2987 42.61      
3 A' 3062 2924 36.86      
4 A' 3044 2906 26.28      
5 A' 1675 1599 33.28      
6 A' 1505 1437 4.23      
7 A' 1488 1420 0.21      
8 A' 1413 1349 16.68      
9 A' 1380 1318 11.64      
10 A' 1159 1107 12.94      
11 A' 1089 1040 29.54      
12 A' 899 858 4.50      
13 A' 838 801 197.40      
14 A' 405 387 8.82      
15 A" 3636 3472 1.66      
16 A" 3132 2990 57.04      
17 A" 3099 2959 5.58      
18 A" 1496 1428 10.11      
19 A" 1391 1328 0.12      
20 A" 1270 1212 0.00      
21 A" 1005 960 1.19      
22 A" 778 742 1.16      
23 A" 294 280 39.24      
24 A" 253 242 18.16      

Unscaled Zero Point Vibrational Energy (zpe) 20488.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 19562.7 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 HSEh1PBE/6-31+G**
ABC
1.07363 0.29193 0.26130

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.302 -0.083 0.000
C2 0.000 0.569 0.000
C3 1.213 -0.357 0.000
H4 2.151 0.211 0.000
H5 1.213 -1.004 0.885
H6 1.213 -1.004 -0.885
H7 0.040 1.229 -0.875
H8 0.040 1.229 0.875
H9 -1.410 -0.676 0.816
H10 -1.410 -0.676 -0.816

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.45642.52993.46512.82102.82102.07072.07071.01481.0148
C21.45641.52652.18032.17522.17521.09661.09662.05102.0510
C32.52991.52651.09631.09631.09632.15842.15842.76592.7659
H43.46512.18031.09631.77161.77162.50172.50173.75953.7595
H52.82102.17521.09631.77161.77023.07622.52282.64493.1442
H62.82102.17521.09631.77161.77022.52283.07623.14422.6449
H72.07071.09662.15842.50173.07622.52281.75042.93142.3948
H82.07071.09662.15842.50172.52283.07621.75042.39482.9314
H91.01482.05102.76593.75952.64493.14422.93142.39481.6328
H101.01482.05102.76593.75953.14422.64492.39482.93141.6328

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 116.003 N1 C2 H7 107.568
N1 C2 H8 107.568 C2 N1 H9 110.931
C2 N1 H10 110.931 C2 C3 H4 111.408
C2 C3 H5 111.001 C2 C3 H6 111.001
C3 C2 H7 109.655 C3 C2 H8 109.655
H4 C3 H5 107.798 H4 C3 H6 107.798
H5 C3 H6 107.670 H7 C2 H8 105.896
H9 N1 H10 107.130
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.622      
2 C -0.234      
3 C -0.537      
4 H 0.164      
5 H 0.162      
6 H 0.162      
7 H 0.161      
8 H 0.161      
9 H 0.292      
10 H 0.292      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.040 -0.996 0.000 1.440
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.504 2.896 0.000
y 2.896 -20.667 0.000
z 0.000 0.000 -19.177
Traceless
 xyz
x -4.582 2.896 0.000
y 2.896 1.173 0.000
z 0.000 0.000 3.408
Polar
3z2-r26.816
x2-y2-3.837
xy2.896
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.664 -0.044 0.000
y -0.044 5.034 0.000
z 0.000 0.000 4.690


<r2> (average value of r2) Å2
<r2> 58.830
(<r2>)1/2 7.670

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-135.031874
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 HSEh1PBE/6-31+G**
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-31+G**
ABC
1.07363 0.29193 0.26130

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability