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: SVWN/6-311G**

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 SVWN/6-311G**
 hartrees
Energy at 0K-134.483976
Energy at 298.15K-134.492081
Nuclear repulsion energy83.096533
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 SVWN/6-311G**
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' 3412 3376 0.55      
2 A' 3034 3003 32.45      
3 A' 2958 2928 38.31      
4 A' 2951 2920 14.53      
5 A' 1592 1575 27.61      
6 A' 1430 1416 6.08      
7 A' 1410 1395 0.34      
8 A' 1339 1325 20.87      
9 A' 1317 1303 6.19      
10 A' 1145 1133 9.80      
11 A' 1071 1060 23.11      
12 A' 879 870 0.06      
13 A' 809 800 215.32      
14 A' 390 386 8.45      
15 A" 3494 3457 0.43      
16 A" 3036 3004 36.10      
17 A" 2991 2960 8.61      
18 A" 1419 1404 13.87      
19 A" 1337 1323 0.00      
20 A" 1220 1207 0.01      
21 A" 970 960 1.00      
22 A" 754 746 2.47      
23 A" 303 300 35.40      
24 A" 259 256 14.34      

Unscaled Zero Point Vibrational Energy (zpe) 19757.8 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 19552.3 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 SVWN/6-311G**
ABC
1.06683 0.29780 0.26588

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.290 -0.080 0.000
C2 0.000 0.569 0.000
C3 1.197 -0.356 0.000
H4 2.153 0.194 0.000
H5 1.185 -1.009 0.889
H6 1.185 -1.009 -0.889
H7 0.045 1.239 -0.878
H8 0.045 1.239 0.878
H9 -1.381 -0.686 0.820
H10 -1.381 -0.686 -0.820

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.44442.50253.45392.78972.78972.07172.07171.02401.0240
C21.44441.51302.18512.16492.16491.10471.10472.03892.0389
C32.50251.51301.10311.10321.10322.15412.15412.72582.7258
H43.45392.18511.10311.78191.78192.51052.51053.73343.7334
H52.78972.16491.10321.78191.77823.07802.52042.58793.1008
H62.78972.16491.10321.78191.77822.52043.07803.10082.5879
H72.07171.10472.15412.51053.07802.52041.75542.93632.3962
H82.07171.10472.15412.51052.52043.07801.75542.39622.9363
H91.02402.03892.72583.73342.58793.10082.93632.39621.6409
H101.02402.03892.72583.73343.10082.58792.39622.93631.6409

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 115.581 N1 C2 H7 107.983
N1 C2 H8 107.983 C2 N1 H9 110.211
C2 N1 H10 110.211 C2 C3 H4 112.341
C2 C3 H5 110.714 C2 C3 H6 110.714
C3 C2 H7 109.775 C3 C2 H8 109.775
H4 C3 H5 107.737 H4 C3 H6 107.737
H5 C3 H6 107.400 H7 C2 H8 105.219
H9 N1 H10 106.492
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.460      
2 C -0.258      
3 C -0.427      
4 H 0.142      
5 H 0.136      
6 H 0.136      
7 H 0.160      
8 H 0.160      
9 H 0.205      
10 H 0.205      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.804 -0.967 0.000 1.258
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.986 2.673 0.000
y 2.673 -20.598 0.000
z 0.000 0.000 -19.338
Traceless
 xyz
x -4.017 2.673 0.000
y 2.673 1.064 0.000
z 0.000 0.000 2.954
Polar
3z2-r25.908
x2-y2-3.387
xy2.673
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.551 0.135 0.000
y 0.135 4.970 0.000
z 0.000 0.000 4.844


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

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at SVWN/6-311G**
 hartrees
Energy at 0K-134.483203
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 SVWN/6-311G**
Rotational Constants (cm-1) from geometry optimized at SVWN/6-311G**
ABC
1.06683 0.29780 0.26588

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-311G**

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability