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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: HF/6-31G**

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/6-31G**
 hartrees
Energy at 0K-133.084223
Energy at 298.15K-133.089807
HF Energy-133.084223
Nuclear repulsion energy71.434002
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/6-31G**
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' 3732 3369 0.15      
2 A' 3297 2976 18.91      
3 A' 3202 2890 60.28      
4 A' 3178 2869 21.98      
5 A' 1921 1734 89.95      
6 A' 1600 1444 8.06      
7 A' 1573 1420 35.16      
8 A' 1525 1377 7.99      
9 A' 1378 1244 33.86      
10 A' 1151 1039 28.05      
11 A' 985 889 6.13      
12 A' 524 473 20.23      
13 A" 3235 2920 30.30      
14 A" 1607 1450 7.72      
15 A" 1251 1129 8.46      
16 A" 1175 1060 21.39      
17 A" 743 671 58.36      
18 A" 194 175 2.85      

Unscaled Zero Point Vibrational Energy (zpe) 16136.1 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 14564.5 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 HF/6-31G**
ABC
1.82910 0.32928 0.29407

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.021 -0.651 0.000
C2 0.000 0.447 0.000
N3 1.229 0.209 0.000
H4 -0.529 -1.615 0.000
H5 -1.661 -0.572 0.875
H6 -1.661 -0.572 -0.875
H7 -0.400 1.459 0.000
H8 1.767 1.058 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.49892.40881.08181.08691.08692.19953.2698
C21.49891.25232.12832.13582.13581.08831.8697
N32.40881.25232.53343.11903.11902.05351.0051
H41.08182.12832.53341.76991.76993.07653.5236
H51.08692.13583.11901.76991.74992.54603.8952
H61.08692.13583.11901.76991.74992.54603.8952
H72.19951.08832.05353.07652.54602.54602.2033
H83.26981.86971.00513.52363.89523.89522.2033

picture of ethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 121.961 C1 C2 H7 115.546
C2 C1 H4 110.065 C2 C1 H5 110.358
C2 C1 H6 110.358 C2 N3 H8 111.380
N3 C2 H7 122.493 H4 C1 H5 109.395
H4 C1 H6 109.395 H5 C1 H6 107.217
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.381      
2 C 0.151      
3 N -0.544      
4 H 0.155      
5 H 0.127      
6 H 0.127      
7 H 0.106      
8 H 0.258      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.556 1.562 0.000 2.204
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.960 2.515 0.000
y 2.515 -17.444 0.000
z 0.000 0.000 -19.779
Traceless
 xyz
x -1.348 2.515 0.000
y 2.515 2.426 0.000
z 0.000 0.000 -1.077
Polar
3z2-r2-2.154
x2-y2-2.516
xy2.515
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.486 0.249 0.000
y 0.249 3.823 0.000
z 0.000 0.000 2.698


<r2> (average value of r2) Å2
<r2> 49.901
(<r2>)1/2 7.064

Conformer 2 (CS NH down)

Jump to S1C1
Energy calculated at HF/6-31G**
 hartrees
Energy at 0K-133.083198
Energy at 298.15K-133.088769
HF Energy-133.083198
Nuclear repulsion energy71.411640
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/6-31G**
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' 3702 3342 1.28      
2 A' 3272 2953 65.16      
3 A' 3253 2936 6.43      
4 A' 3180 2870 14.49      
5 A' 1922 1735 94.34      
6 A' 1607 1450 22.09      
7 A' 1553 1402 19.40      
8 A' 1529 1380 3.77      
9 A' 1389 1254 71.81      
10 A' 1150 1038 25.69      
11 A' 975 880 1.24      
12 A' 530 478 9.86      
13 A" 3242 2926 23.39      
14 A" 1600 1444 7.56      
15 A" 1257 1135 45.34      
16 A" 1181 1066 20.52      
17 A" 758 685 18.23      
18 A" 179 161 0.44      

Unscaled Zero Point Vibrational Energy (zpe) 16139.0 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 14567.1 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/6-31G**
ABC
1.71168 0.33158 0.29263

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.007 -0.634 0.000
C2 0.000 0.483 0.000
N3 1.248 0.389 0.000
H4 -0.526 -1.606 0.000
H5 -1.648 -0.561 0.874
H6 -1.648 -0.561 -0.874
H7 -0.418 1.484 0.000
H8 1.546 -0.573 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.50412.47641.08461.08651.08652.19822.5540
C21.50411.25152.15432.13812.13811.08421.8722
N32.47641.25152.66993.17103.17101.99291.0071
H41.08462.15432.66991.76501.76503.09162.3154
H51.08652.13813.17101.76501.74862.54183.3117
H61.08652.13813.17101.76501.74862.54183.3117
H72.19821.08421.99293.09162.54182.54182.8433
H82.55401.87221.00712.31543.31173.31172.8433

picture of ethanimine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 127.736 C1 C2 H7 115.315
C2 C1 H4 111.628 C2 C1 H5 110.203
C2 C1 H6 110.203 C2 N3 H8 111.517
N3 C2 H7 116.950 H4 C1 H5 108.764
H4 C1 H6 108.764 H5 C1 H6 107.156
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.398      
2 C 0.163      
3 N -0.547      
4 H 0.126      
5 H 0.139      
6 H 0.139      
7 H 0.128      
8 H 0.251      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.130 -1.535 0.000 2.626
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.356 -3.516 0.000
y -3.516 -19.029 0.000
z 0.000 0.000 -19.730
Traceless
 xyz
x -1.977 -3.516 0.000
y -3.516 1.514 0.000
z 0.000 0.000 0.462
Polar
3z2-r20.925
x2-y2-2.327
xy-3.516
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.337 -0.192 0.000
y -0.192 3.862 0.000
z 0.000 0.000 2.686


<r2> (average value of r2) Å2
<r2> 49.918
(<r2>)1/2 7.065