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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: B1B95/6-311G**

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 B1B95/6-311G**
 hartrees
Energy at 0K-135.129024
Energy at 298.15K-135.137180
Nuclear repulsion energy82.991233
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 B1B95/6-311G**
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' 3508 3368 1.27      
2 A' 3110 2986 48.34      
3 A' 3048 2926 37.98      
4 A' 3032 2911 24.90      
5 A' 1663 1597 23.57      
6 A' 1500 1440 3.11      
7 A' 1481 1422 0.16      
8 A' 1402 1346 12.88      
9 A' 1374 1319 11.09      
10 A' 1157 1111 8.66      
11 A' 1079 1036 29.74      
12 A' 896 860 26.49      
13 A' 864 830 157.75      
14 A' 394 378 6.84      
15 A" 3587 3444 0.06      
16 A" 3113 2989 64.59      
17 A" 3078 2956 6.28      
18 A" 1488 1429 9.06      
19 A" 1392 1336 0.00      
20 A" 1266 1216 0.08      
21 A" 1006 965 1.13      
22 A" 775 744 1.11      
23 A" 300 288 37.08      
24 A" 251 241 11.77      

Unscaled Zero Point Vibrational Energy (zpe) 20382.3 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 19569.0 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 B1B95/6-311G**
ABC
1.07275 0.29399 0.26256

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.303 -0.081 0.000
C2 0.000 0.572 0.000
C3 1.208 -0.358 0.000
H4 2.148 0.200 0.000
H5 1.202 -1.003 0.882
H6 1.202 -1.003 -0.882
H7 0.042 1.230 -0.872
H8 0.042 1.230 0.872
H9 -1.382 -0.686 0.810
H10 -1.382 -0.686 -0.810

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.45732.52533.46162.81092.81092.07052.07051.01391.0139
C21.45731.52422.17962.16912.16911.09341.09342.03682.0368
C32.52531.52421.09301.09321.09322.15452.15452.73282.7328
H43.46162.17961.09301.76631.76632.50152.50153.72793.7279
H52.81092.16911.09321.76631.76483.06802.51672.60423.1048
H62.81092.16911.09321.76631.76482.51673.06803.10482.6042
H72.07051.09342.15452.50153.06802.51671.74462.92022.3878
H82.07051.09342.15452.50152.51673.06801.74462.38782.9202
H91.01392.03682.73283.72792.60423.10482.92022.38781.6196
H101.01392.03682.73283.72793.10482.60422.38782.92021.6196

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 115.759 N1 C2 H7 107.685
N1 C2 H8 107.685 C2 N1 H9 109.716
C2 N1 H10 109.716 C2 C3 H4 111.719
C2 C3 H5 110.862 C2 C3 H6 110.862
C3 C2 H7 109.695 C3 C2 H8 109.695
H4 C3 H5 107.793 H4 C3 H6 107.793
H5 C3 H6 107.642 H7 C2 H8 105.844
H9 N1 H10 106.016
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.460      
2 C -0.171      
3 C -0.346      
4 H 0.116      
5 H 0.110      
6 H 0.110      
7 H 0.130      
8 H 0.130      
9 H 0.191      
10 H 0.191      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.882 -0.947 0.000 1.294
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.839 2.607 0.000
y 2.607 -20.284 0.000
z 0.000 0.000 -19.117
Traceless
 xyz
x -4.139 2.607 0.000
y 2.607 1.194 0.000
z 0.000 0.000 2.944
Polar
3z2-r25.889
x2-y2-3.555
xy2.607
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.236 0.135 0.000
y 0.135 4.730 0.000
z 0.000 0.000 4.640


<r2> (average value of r2) Å2
<r2> 58.305
(<r2>)1/2 7.636

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at B1B95/6-311G**
 hartrees
Energy at 0K-135.127833
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 B1B95/6-311G**
Rotational Constants (cm-1) from geometry optimized at B1B95/6-311G**
ABC
1.07275 0.29399 0.26256

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability