return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G
 hartrees
Energy at 0K-134.490807
Energy at 298.15K-134.498982
HF Energy-134.190523
Nuclear repulsion energy81.865609
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 MP2=FULL/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' 3531 3354 0.49      
2 A' 3137 2980 45.78      
3 A' 3074 2920 35.07      
4 A' 3050 2898 22.99      
5 A' 1750 1662 26.31      
6 A' 1575 1496 3.07      
7 A' 1560 1482 0.09      
8 A' 1477 1404 3.20      
9 A' 1436 1364 10.26      
10 A' 1180 1121 14.83      
11 A' 1082 1028 17.16      
12 A' 909 864 13.70      
13 A' 739 702 294.05      
14 A' 409 388 11.17      
15 A" 3651 3469 0.06      
16 A" 3144 2987 70.57      
17 A" 3116 2961 2.94      
18 A" 1569 1491 6.13      
19 A" 1418 1347 0.10      
20 A" 1327 1260 0.05      
21 A" 1032 980 0.41      
22 A" 797 757 1.13      
23 A" 302 287 47.44      
24 A" 269 255 16.96      

Unscaled Zero Point Vibrational Energy (zpe) 20766.3 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 19730.0 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 MP2=FULL/6-31G
ABC
1.05446 0.28305 0.25397

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.311 -0.111 0.000
C2 0.000 0.578 0.000
C3 1.240 -0.348 0.000
H4 2.173 0.235 0.000
H5 1.239 -0.994 0.890
H6 1.239 -0.994 -0.890
H7 0.026 1.234 -0.882
H8 0.026 1.234 0.882
H9 -1.484 -0.659 0.839
H10 -1.484 -0.659 -0.839

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.48092.56243.50122.84132.84132.09082.09081.01711.0171
C21.48091.54822.20012.19042.19041.09891.09892.10672.1067
C32.56241.54821.09981.09981.09982.18052.18052.86782.8678
H43.50122.20011.09981.78191.78192.52712.52713.85743.8574
H52.84132.19041.09981.78191.78083.09392.53622.74393.2429
H62.84132.19041.09981.78191.78082.53623.09393.24292.7439
H72.09081.09892.18052.52713.09392.53621.76342.97042.4218
H82.09081.09892.18052.52712.53623.09391.76342.42182.9704
H91.01712.10672.86783.85742.74393.24292.97042.42181.6776
H101.01712.10672.86783.85743.24292.74392.42182.97041.6776

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 115.525 N1 C2 H7 107.351
N1 C2 H8 107.351 C2 N1 H9 113.687
C2 N1 H10 113.687 C2 C3 H4 111.245
C2 C3 H5 110.482 C2 C3 H6 110.482
C3 C2 H7 109.759 C3 C2 H8 109.759
H4 C3 H5 108.208 H4 C3 H6 108.208
H5 C3 H6 108.114 H7 C2 H8 106.707
H9 N1 H10 111.110
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at MP2=FULL/6-31G
 hartrees
Energy at 0K-134.490208
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 MP2=FULL/6-31G
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-31G
ABC
1.05446 0.28305 0.25397

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability