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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: TPSSh/cc-pVTZ

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 TPSSh/cc-pVTZ
 hartrees
Energy at 0K-134.010130
Energy at 298.15K-134.015592
HF Energy-134.010130
Nuclear repulsion energy70.934884
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 TPSSh/cc-pVTZ
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' 3417 3309 2.49      
2 A' 3126 3027 14.00      
3 A' 3018 2922 13.26      
4 A' 2981 2887 69.95      
5 A' 1714 1660 67.68      
6 A' 1479 1432 13.96      
7 A' 1431 1386 22.50      
8 A' 1390 1346 12.47      
9 A' 1273 1233 30.07      
10 A' 1056 1022 31.67      
11 A' 920 891 7.94      
12 A' 477 462 16.97      
13 A" 3067 2970 16.68      
14 A" 1487 1440 7.30      
15 A" 1128 1092 4.65      
16 A" 1078 1044 13.63      
17 A" 675 653 49.16      
18 A" 196 190 1.25      

Unscaled Zero Point Vibrational Energy (zpe) 14956.4 cm-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 14482.3 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 TPSSh/cc-pVTZ
ABC
1.78850 0.32709 0.29139

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.032 -0.637 0.000
C2 0.000 0.449 0.000
N3 1.241 0.189 0.000
H4 -0.549 -1.614 0.000
H5 -1.677 -0.548 0.879
H6 -1.677 -0.548 -0.879
H7 -0.397 1.474 0.000
H8 1.801 1.043 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.49832.41861.08931.09411.09412.20513.2934
C21.49831.26822.13452.13992.13991.09931.8962
N32.41861.26822.54033.13553.13552.08211.0207
H41.08932.13452.54031.78361.78363.09173.5462
H51.09412.13993.13551.78361.75872.54993.9240
H61.09412.13993.13551.78361.75872.54993.9240
H72.20511.09932.08213.09172.54992.54992.2396
H83.29341.89621.02073.54623.92403.92402.2396

picture of ethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 121.686 C1 C2 H7 115.325
C2 C1 H4 110.145 C2 C1 H5 110.292
C2 C1 H6 110.292 C2 N3 H8 111.410
N3 C2 H7 122.990 H4 C1 H5 109.543
H4 C1 H6 109.543 H5 C1 H6 106.967
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.177      
2 C -0.004      
3 N -0.242      
4 H 0.089      
5 H 0.079      
6 H 0.079      
7 H 0.043      
8 H 0.133      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.441 1.319 0.000 1.954
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.255 0.375 0.000
y 0.375 4.813 0.000
z 0.000 0.000 3.542


<r2> (average value of r2) Å2
<r2> 50.284
(<r2>)1/2 7.091

Conformer 2 (CS NH down)

Jump to S1C1
Energy calculated at TPSSh/cc-pVTZ
 hartrees
Energy at 0K-134.009258
Energy at 298.15K-134.014702
HF Energy-134.009258
Nuclear repulsion energy70.892384
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 TPSSh/cc-pVTZ
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' 3373 3266 8.14      
2 A' 3102 3004 30.38      
3 A' 3048 2951 28.31      
4 A' 3013 2918 10.40      
5 A' 1712 1658 65.96      
6 A' 1487 1440 25.96      
7 A' 1431 1385 23.30      
8 A' 1397 1353 4.71      
9 A' 1280 1239 62.33      
10 A' 1067 1033 18.48      
11 A' 902 874 4.71      
12 A' 477 462 7.36      
13 A" 3069 2972 13.58      
14 A" 1481 1434 7.83      
15 A" 1149 1113 45.73      
16 A" 1075 1040 7.14      
17 A" 686 664 7.39      
18 A" 180 175 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 14964.0 cm-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 14489.6 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 TPSSh/cc-pVTZ
ABC
1.69032 0.32785 0.28923

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.019 -0.621 0.000
C2 0.000 0.482 0.000
N3 1.265 0.376 0.000
H4 -0.543 -1.604 0.000
H5 -1.667 -0.540 0.878
H6 -1.667 -0.540 -0.878
H7 -0.405 1.498 0.000
H8 1.539 -0.612 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.50132.49221.09161.09451.09452.20622.5573
C21.50131.26952.15472.14332.14331.09431.8878
N32.49221.26952.68133.19503.19502.01201.0258
H41.09162.15472.68131.77941.77943.10472.3055
H51.09452.14333.19501.77941.75622.55283.3245
H61.09452.14333.19501.77941.75622.55283.3245
H72.20621.09432.01203.10472.55282.55282.8691
H82.55731.88781.02582.30553.32453.32452.8691

picture of ethanimine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 127.978 C1 C2 H7 115.533
C2 C1 H4 111.426 C2 C1 H5 110.330
C2 C1 H6 110.330 C2 N3 H8 110.217
N3 C2 H7 116.489 H4 C1 H5 108.966
H4 C1 H6 108.966 H5 C1 H6 106.692
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.193      
2 C -0.010      
3 N -0.258      
4 H 0.071      
5 H 0.083      
6 H 0.083      
7 H 0.100      
8 H 0.124      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.316 -1.422 0.000 2.718
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.118 0.059 0.000
y 0.059 4.780 0.000
z 0.000 0.000 3.528


<r2> (average value of r2) Å2
<r2> 50.280
(<r2>)1/2 7.091