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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: B3LYP/TZVP

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 B3LYP/TZVP
 hartrees
Energy at 0K-134.006381
Energy at 298.15K-134.011849
HF Energy-134.006381
Nuclear repulsion energy70.975494
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 B3LYP/TZVP
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' 3438 3319 1.45      
2 A' 3132 3024 11.95      
3 A' 3026 2922 11.37      
4 A' 2989 2886 65.87      
5 A' 1725 1666 74.97      
6 A' 1474 1423 16.62      
7 A' 1438 1388 19.29      
8 A' 1395 1347 14.90      
9 A' 1276 1231 31.70      
10 A' 1061 1024 30.59      
11 A' 922 890 9.36      
12 A' 494 477 17.35      
13 A" 3074 2967 15.06      
14 A" 1481 1430 11.24      
15 A" 1136 1097 3.80      
16 A" 1079 1042 15.26      
17 A" 689 665 56.72      
18 A" 187 181 1.44      

Unscaled Zero Point Vibrational Energy (zpe) 15008.6 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 14489.3 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 B3LYP/TZVP
ABC
1.80190 0.32653 0.29130

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.031 -0.637 0.000
C2 0.000 0.447 0.000
N3 1.241 0.191 0.000
H4 -0.552 -1.616 0.000
H5 -1.677 -0.549 0.878
H6 -1.677 -0.549 -0.878
H7 -0.394 1.473 0.000
H8 1.795 1.049 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.49582.41831.08911.09431.09432.20413.2904
C21.49581.26732.13462.13902.13901.09891.8930
N32.41831.26732.54523.13633.13632.07741.0210
H41.08912.13462.54521.78231.78233.09223.5503
H51.09432.13903.13631.78231.75692.55063.9215
H61.09432.13903.13631.78231.75692.55063.9215
H72.20411.09892.07743.09222.55062.55062.2289
H83.29041.89301.02103.55033.92153.92152.2289

picture of ethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 121.918 C1 C2 H7 115.455
C2 C1 H4 110.347 C2 C1 H5 110.388
C2 C1 H6 110.388 C2 N3 H8 111.182
N3 C2 H7 122.627 H4 C1 H5 109.426
H4 C1 H6 109.426 H5 C1 H6 106.793
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.285      
2 C -0.102      
3 N -0.247      
4 H 0.132      
5 H 0.122      
6 H 0.122      
7 H 0.081      
8 H 0.176      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.510 1.451 0.000 2.095
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.152 2.653 0.000
y 2.653 -18.001 0.000
z 0.000 0.000 -20.052
Traceless
 xyz
x -1.125 2.653 0.000
y 2.653 2.101 0.000
z 0.000 0.000 -0.976
Polar
3z2-r2-1.952
x2-y2-2.151
xy2.653
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.317 0.253 0.000
y 0.253 4.646 0.000
z 0.000 0.000 3.534


<r2> (average value of r2) Å2
<r2> 50.498
(<r2>)1/2 7.106

Conformer 2 (CS NH down)

Jump to S1C1
Energy calculated at B3LYP/TZVP
 hartrees
Energy at 0K-134.005176
Energy at 298.15K-134.010629
HF Energy-134.005176
Nuclear repulsion energy70.924283
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 B3LYP/TZVP
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' 3393 3276 6.91      
2 A' 3108 3000 29.67      
3 A' 3060 2954 25.89      
4 A' 3023 2918 8.92      
5 A' 1723 1664 73.69      
6 A' 1481 1430 27.20      
7 A' 1436 1386 15.98      
8 A' 1402 1353 8.79      
9 A' 1279 1235 60.14      
10 A' 1067 1030 19.15      
11 A' 905 874 4.32      
12 A' 493 476 8.42      
13 A" 3077 2971 11.77      
14 A" 1476 1425 10.94      
15 A" 1152 1112 45.85      
16 A" 1080 1043 10.46      
17 A" 698 674 9.55      
18 A" 176 170 0.67      

Unscaled Zero Point Vibrational Energy (zpe) 15014.1 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 14494.6 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 B3LYP/TZVP
ABC
1.69731 0.32751 0.28917

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.018 -0.625 0.000
C2 0.000 0.480 0.000
N3 1.263 0.382 0.000
H4 -0.545 -1.608 0.000
H5 -1.665 -0.544 0.878
H6 -1.665 -0.544 -0.878
H7 -0.409 1.494 0.000
H8 1.552 -0.601 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.50192.49241.09161.09401.09402.20442.5702
C21.50191.26642.15822.14322.14321.09381.8916
N32.49241.26642.68833.19403.19402.00831.0244
H41.09162.15822.68831.77751.77753.10562.3266
H51.09402.14323.19401.77751.75592.55033.3359
H61.09402.14323.19401.77751.75592.55033.3359
H72.20441.09382.00833.10562.55032.55032.8702
H82.57021.89161.02442.32663.33593.33592.8702

picture of ethanimine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 128.207 C1 C2 H7 115.364
C2 C1 H4 111.668 C2 C1 H5 110.316
C2 C1 H6 110.316 C2 N3 H8 110.882
N3 C2 H7 116.430 H4 C1 H5 108.828
H4 C1 H6 108.828 H5 C1 H6 106.742
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.326      
2 C -0.063      
3 N -0.255      
4 H 0.110      
5 H 0.131      
6 H 0.131      
7 H 0.115      
8 H 0.156      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.112 -1.524 0.000 2.605
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.709 -3.382 0.000
y -3.382 -19.339 0.000
z 0.000 0.000 -19.983
Traceless
 xyz
x -2.048 -3.382 0.000
y -3.382 1.507 0.000
z 0.000 0.000 0.541
Polar
3z2-r21.083
x2-y2-2.370
xy-3.382
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.199 -0.019 0.000
y -0.019 4.644 0.000
z 0.000 0.000 3.503


<r2> (average value of r2) Å2
<r2> 50.558
(<r2>)1/2 7.110