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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: BLYP/3-21G

19 10 17 12 22

States and conformations

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

Conformer 1 (CS NH up)

Jump to S1C2
Energy calculated at BLYP/3-21G
 hartrees
Energy at 0K-133.143889
Energy at 298.15K-133.149332
HF Energy-133.143889
Nuclear repulsion energy69.912473
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 BLYP/3-21G
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' 3120 3103 34.39      
2 A' 3073 3057 11.51      
3 A' 2965 2948 11.08      
4 A' 2885 2869 78.86      
5 A' 1634 1625 26.66      
6 A' 1497 1489 9.66      
7 A' 1407 1399 10.46      
8 A' 1374 1367 30.00      
9 A' 1266 1259 61.88      
10 A' 1044 1038 26.14      
11 A' 885 880 13.66      
12 A' 475 473 14.48      
13 A" 3006 2990 17.66      
14 A" 1514 1505 10.18      
15 A" 1101 1095 4.57      
16 A" 1080 1074 7.47      
17 A" 680 676 65.97      
18 A" 200 199 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 14602.2 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 14521.9 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 BLYP/3-21G
ABC
1.72195 0.31919 0.28379

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.051 -0.634 0.000
C2 0.000 0.464 0.000
N3 1.259 0.171 0.000
H4 -0.547 -1.611 0.000
H5 -1.699 -0.548 0.891
H6 -1.699 -0.548 -0.891
H7 -0.419 1.490 0.000
H8 1.856 1.036 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.51942.44551.09911.10521.10522.21623.3524
C21.51941.29212.14562.16862.16861.10861.9425
N32.44551.29212.53703.17113.17112.13371.0511
H41.09912.14562.53701.80281.80283.10393.5751
H51.10522.16863.17111.80281.78232.56653.9925
H61.10522.16863.17111.80281.78232.56653.9925
H72.21621.10862.13373.10392.56652.56652.3200
H83.35241.94251.05113.57513.99253.99252.3200

picture of ethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 120.660 C1 C2 H7 114.070
C2 C1 H4 108.988 C2 C1 H5 110.436
C2 C1 H6 110.436 C2 N3 H8 111.583
N3 C2 H7 125.270 H4 C1 H5 109.744
H4 C1 H6 109.744 H5 C1 H6 107.477
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.565      
2 C 0.068      
3 N -0.476      
4 H 0.208      
5 H 0.192      
6 H 0.192      
7 H 0.148      
8 H 0.233      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.122 1.396 0.000 1.791
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.140 2.629 0.000
y 2.629 -17.882 0.000
z 0.000 0.000 -19.628
Traceless
 xyz
x -0.385 2.629 0.000
y 2.629 1.502 0.000
z 0.000 0.000 -1.117
Polar
3z2-r2-2.234
x2-y2-1.258
xy2.629
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.502 0.425 0.000
y 0.425 3.922 0.000
z 0.000 0.000 2.423


<r2> (average value of r2) Å2
<r2> 51.180
(<r2>)1/2 7.154

Conformer 2 (CS NH down)

Jump to S1C1
Energy calculated at BLYP/3-21G
 hartrees
Energy at 0K-133.144173
Energy at 298.15K-133.149554
HF Energy-133.144173
Nuclear repulsion energy69.700366
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 BLYP/3-21G
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' 3077 3060 54.94      
2 A' 3039 3023 23.17      
3 A' 2992 2975 21.95      
4 A' 2957 2941 10.14      
5 A' 1616 1607 16.05      
6 A' 1501 1493 24.70      
7 A' 1415 1407 17.49      
8 A' 1403 1395 17.91      
9 A' 1264 1257 98.82      
10 A' 1051 1046 19.07      
11 A' 856 851 4.36      
12 A' 471 469 5.99      
13 A" 3006 2989 13.72      
14 A" 1505 1497 9.09      
15 A" 1130 1124 48.11      
16 A" 1072 1066 7.70      
17 A" 679 676 4.92      
18 A" 163 162 1.78      

Unscaled Zero Point Vibrational Energy (zpe) 14598.9 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 14518.6 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 BLYP/3-21G
ABC
1.66989 0.31383 0.27809

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.042 -0.635 0.000
C2 0.000 0.480 0.000
N3 1.289 0.396 0.000
H4 -0.562 -1.628 0.000
H5 -1.692 -0.550 0.890
H6 -1.692 -0.550 -0.890
H7 -0.425 1.496 0.000
H8 1.605 -0.611 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.52642.54861.10271.10551.10552.21842.6469
C21.52641.29152.18192.17242.17241.10121.9406
N32.54861.29152.74253.25193.25192.03691.0551
H41.10272.18192.74251.79701.79703.12682.3937
H51.10552.17243.25191.79701.77992.56633.4156
H61.10552.17243.25191.79701.77992.56633.4156
H72.21841.10122.03693.12682.56632.56632.9259
H82.64691.94061.05512.39373.41563.41562.9259

picture of ethanimine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 129.301 C1 C2 H7 114.214
C2 C1 H4 111.153 C2 C1 H5 110.233
C2 C1 H6 110.233 C2 N3 H8 111.178
N3 C2 H7 116.485 H4 C1 H5 108.945
H4 C1 H6 108.945 H5 C1 H6 107.234
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.585      
2 C 0.067      
3 N -0.473      
4 H 0.182      
5 H 0.202      
6 H 0.202      
7 H 0.183      
8 H 0.224      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.748 -1.485 0.000 2.294
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.772 -3.153 0.000
y -3.153 -19.105 0.000
z 0.000 0.000 -19.610
Traceless
 xyz
x -1.415 -3.153 0.000
y -3.153 1.087 0.000
z 0.000 0.000 0.328
Polar
3z2-r20.656
x2-y2-1.668
xy-3.153
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.299 -0.178 0.000
y -0.178 3.947 0.000
z 0.000 0.000 2.416


<r2> (average value of r2) Å2
<r2> 51.679
(<r2>)1/2 7.189