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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: CID/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'
Energy calculated at CID/6-31+G**
 hartrees
Energy at 0K-134.722154
Energy at 298.15K-134.730404
Nuclear repulsion energy83.119119
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 CID/6-31+G**
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' 3663 3385 0.30      
2 A' 3236 2990 46.47      
3 A' 3177 2936 33.97      
4 A' 3152 2912 25.77      
5 A' 1747 1614 34.43      
6 A' 1585 1464 1.97      
7 A' 1567 1448 0.39      
8 A' 1496 1382 12.70      
9 A' 1457 1346 14.69      
10 A' 1205 1114 10.17      
11 A' 1137 1051 32.10      
12 A' 937 866 14.18      
13 A' 896 828 175.04      
14 A' 419 387 8.95      
15 A" 3758 3472 1.83      
16 A" 3242 2995 69.97      
17 A" 3215 2970 2.00      
18 A" 1573 1453 7.14      
19 A" 1449 1339 0.13      
20 A" 1335 1234 0.06      
21 A" 1046 967 1.08      
22 A" 810 748 0.14      
23 A" 300 277 31.34      
24 A" 259 240 28.00      

Unscaled Zero Point Vibrational Energy (zpe) 21329.6 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 19708.5 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 CID/6-31+G**
ABC
1.07780 0.29389 0.26269

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.299 -0.090 0.000
C2 0.000 0.573 0.000
C3 1.211 -0.353 0.000
H4 2.138 0.215 0.000
H5 1.208 -0.993 0.879
H6 1.208 -0.993 -0.879
H7 0.036 1.222 -0.871
H8 0.036 1.222 0.871
H9 -1.402 -0.678 0.811
H10 -1.402 -0.678 -0.811

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.45802.52373.45052.80582.80582.06422.06421.00761.0076
C21.45801.52472.16812.16422.16421.08701.08702.04662.0466
C32.52371.52471.08741.08731.08732.15022.15022.75552.7555
H43.45052.16811.08741.76001.76002.48892.48893.74033.7403
H52.80582.16421.08731.76001.75853.05702.50662.62973.1256
H62.80582.16421.08731.76001.75852.50663.05703.12562.6297
H72.06421.08702.15022.48893.05702.50661.74142.91702.3838
H82.06421.08702.15022.48892.50663.05701.74142.38382.9170
H91.00762.04662.75553.74032.62973.12562.91702.38381.6230
H101.00762.04662.75553.74033.12562.62972.38382.91701.6230

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 115.571 N1 C2 H7 107.511
N1 C2 H8 107.511 C2 N1 H9 110.891
C2 N1 H10 110.891 C2 C3 H4 111.100
C2 C3 H5 110.792 C2 C3 H6 110.792
C3 C2 H7 109.694 C3 C2 H8 109.694
H4 C3 H5 108.056 H4 C3 H6 108.056
H5 C3 H6 107.921 H7 C2 H8 106.451
H9 N1 H10 107.295
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability