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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: HF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS NH up 1A'
1 2 no CS NH down 1A'

Conformer 1 (CS NH up)

Jump to S1C2
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-133.101604
Energy at 298.15K-133.107196
HF Energy-133.101604
Nuclear repulsion energy71.485373
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 HF/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' 3738 3381 0.64      
2 A' 3288 2973 27.26      
3 A' 3200 2894 66.39      
4 A' 3177 2873 26.83      
5 A' 1903 1721 93.94      
6 A' 1608 1454 10.86      
7 A' 1581 1429 41.07      
8 A' 1527 1381 8.03      
9 A' 1389 1256 26.54      
10 A' 1158 1047 27.66      
11 A' 981 887 5.89      
12 A' 523 473 20.24      
13 A" 3227 2918 37.93      
14 A" 1611 1457 9.00      
15 A" 1253 1134 8.48      
16 A" 1181 1068 22.33      
17 A" 744 673 59.64      
18 A" 196 178 2.91      

Unscaled Zero Point Vibrational Energy (zpe) 16142.0 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 14598.8 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 HF/6-311G*
ABC
1.83680 0.32923 0.29420

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.019 -0.653 0.000
C2 0.000 0.446 0.000
N3 1.228 0.214 0.000
H4 -0.527 -1.616 0.000
H5 -1.659 -0.578 0.874
H6 -1.659 -0.578 -0.874
H7 -0.399 1.458 0.000
H8 1.761 1.063 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.49902.40881.08101.08631.08632.20083.2674
C21.49901.25002.12842.13692.13691.08821.8662
N32.40881.25002.53593.11943.11942.04871.0025
H41.08102.12842.53591.76741.76743.07713.5235
H51.08632.13693.11941.76741.74832.54933.8933
H61.08632.13693.11941.76741.74832.54933.8933
H72.20081.08822.04873.07712.54932.54932.1963
H83.26741.86621.00253.52353.89333.89332.1963

picture of ethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 122.127 C1 C2 H7 115.655
C2 C1 H4 110.119 C2 C1 H5 110.479
C2 C1 H6 110.479 C2 N3 H8 111.418
N3 C2 H7 122.218 H4 C1 H5 109.271
H4 C1 H6 109.271 H5 C1 H6 107.161
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.651      
2 C 0.038      
3 N -0.534      
4 H 0.239      
5 H 0.218      
6 H 0.218      
7 H 0.178      
8 H 0.295      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.556 1.586 0.000 2.221
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.161 2.512 0.000
y 2.512 -17.572 0.000
z 0.000 0.000 -19.963
Traceless
 xyz
x -1.394 2.512 0.000
y 2.512 2.490 0.000
z 0.000 0.000 -1.096
Polar
3z2-r2-2.192
x2-y2-2.589
xy2.512
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.594 0.230 0.000
y 0.230 3.969 0.000
z 0.000 0.000 2.931


<r2> (average value of r2) Å2
<r2> 49.990
(<r2>)1/2 7.070

Conformer 2 (CS NH down)

Jump to S1C1
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-133.099974
Energy at 298.15K-133.105538
HF Energy-133.099974
Nuclear repulsion energy71.457321
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 HF/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' 3703 3349 3.29      
2 A' 3266 2954 83.36      
3 A' 3245 2935 1.97      
4 A' 3179 2875 18.04      
5 A' 1904 1722 100.74      
6 A' 1614 1459 26.83      
7 A' 1556 1407 19.00      
8 A' 1532 1385 3.04      
9 A' 1399 1266 67.70      
10 A' 1153 1043 21.86      
11 A' 969 877 1.28      
12 A' 528 477 10.22      
13 A" 3234 2925 30.25      
14 A" 1606 1453 9.49      
15 A" 1259 1139 51.90      
16 A" 1184 1071 15.00      
17 A" 756 684 16.31      
18 A" 173 157 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 16130.1 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 14588.1 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 HF/6-311G*
ABC
1.71601 0.33168 0.29280

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.006 -0.636 0.000
C2 0.000 0.483 0.000
N3 1.246 0.392 0.000
H4 -0.526 -1.608 0.000
H5 -1.647 -0.566 0.873
H6 -1.647 -0.566 -0.873
H7 -0.417 1.483 0.000
H8 1.547 -0.567 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.50452.47561.08411.08581.08582.19982.5533
C21.50451.24952.15592.13872.13871.08401.8691
N32.47561.24952.67213.17023.17021.98911.0048
H41.08412.15592.67211.76271.76273.09342.3191
H51.08582.13873.17021.76271.74702.54453.3108
H61.08582.13873.17021.76271.74702.54453.3108
H72.19981.08401.98913.09342.54452.54452.8387
H82.55331.86911.00482.31913.31083.31082.8387

picture of ethanimine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 127.794 C1 C2 H7 115.434
C2 C1 H4 111.755 C2 C1 H5 110.270
C2 C1 H6 110.270 C2 N3 H8 111.553
N3 C2 H7 116.771 H4 C1 H5 108.646
H4 C1 H6 108.646 H5 C1 H6 107.119
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.679      
2 C 0.060      
3 N -0.543      
4 H 0.216      
5 H 0.228      
6 H 0.228      
7 H 0.206      
8 H 0.285      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.130 -1.551 0.000 2.635
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.544 -3.625 0.000
y -3.625 -19.170 0.000
z 0.000 0.000 -19.902
Traceless
 xyz
x -2.008 -3.625 0.000
y -3.625 1.553 0.000
z 0.000 0.000 0.455
Polar
3z2-r20.909
x2-y2-2.374
xy-3.625
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.463 -0.137 0.000
y -0.137 3.967 0.000
z 0.000 0.000 2.910


<r2> (average value of r2) Å2
<r2> 50.003
(<r2>)1/2 7.071