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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: mPW1PW91/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS cis 2A"
1 2 yes CS trans 2A"

Conformer 1 (CS cis)

Jump to S1C2
Energy calculated at mPW1PW91/STO-3G
 hartrees
Energy at 0K-131.584370
Energy at 298.15K-131.588346
HF Energy-131.584370
Nuclear repulsion energy63.454383
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 mPW1PW91/STO-3G
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' 3611 3174 1.14      
2 A' 3499 3075 17.07      
3 A' 3441 3025 12.28      
4 A' 3409 2996 5.24      
5 A' 1635 1437 5.25      
6 A' 1542 1355 16.05      
7 A' 1427 1254 6.56      
8 A' 1244 1094 10.06      
9 A' 1149 1010 1.19      
10 A' 1004 883 0.74      
11 A' 470 413 6.71      
12 A" 1044 917 1.09      
13 A" 841 739 10.63      
14 A" 659 579 47.43      
15 A" 577 507 26.01      

Unscaled Zero Point Vibrational Energy (zpe) 12775.2 cm-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 11228.1 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 mPW1PW91/STO-3G
ABC
1.97133 0.35390 0.30003

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.428 0.000
C2 1.183 -0.304 0.000
N3 -1.220 -0.232 0.000
H4 0.073 1.529 0.000
H5 2.160 0.188 0.000
H6 1.158 -1.399 0.000
H7 -1.946 0.565 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39091.38711.10402.17312.16261.9503
C21.39092.40402.14311.09401.09443.2466
N31.38712.40402.18513.40602.64941.0772
H41.10402.14312.18512.48063.12242.2374
H52.17311.09403.40602.48061.87584.1225
H62.16261.09442.64943.12241.87583.6726
H71.95033.24661.07722.23744.12253.6726

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.515 C1 C2 H6 120.489
C1 N3 H7 103.930 C2 C1 N3 119.851
C2 C1 H4 117.954 N3 C1 H4 122.195
H5 C2 H6 117.996
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.028      
2 C -0.135      
3 N -0.241      
4 H 0.075      
5 H 0.087      
6 H 0.097      
7 H 0.144      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.758 1.514 0.000 1.694
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.008 -2.459 0.000
y -2.459 -16.606 0.000
z 0.000 0.000 -17.912
Traceless
 xyz
x 1.251 -2.459 0.000
y -2.459 0.354 0.000
z 0.000 0.000 -1.605
Polar
3z2-r2-3.211
x2-y20.598
xy-2.459
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.123 -0.438 0.000
y -0.438 2.166 0.000
z 0.000 0.000 0.706


<r2> (average value of r2) Å2
<r2> 45.810
(<r2>)1/2 6.768

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at mPW1PW91/STO-3G
 hartrees
Energy at 0K-131.585478
Energy at 298.15K-131.589459
HF Energy-131.585478
Nuclear repulsion energy63.510688
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 mPW1PW91/STO-3G
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' 3596 3160 0.70      
2 A' 3477 3056 20.14      
3 A' 3464 3045 10.49      
4 A' 3427 3012 11.97      
5 A' 1625 1428 1.35      
6 A' 1548 1361 6.51      
7 A' 1438 1264 20.13      
8 A' 1254 1102 19.56      
9 A' 1126 989 4.67      
10 A' 1031 906 3.82      
11 A' 486 427 5.19      
12 A" 1090 958 22.50      
13 A" 835 734 25.34      
14 A" 693 609 17.46      
15 A" 524 460 6.33      

Unscaled Zero Point Vibrational Energy (zpe) 12806.1 cm-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 11255.3 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 mPW1PW91/STO-3G
ABC
1.89738 0.35421 0.29849

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.456 0.000
C2 1.159 -0.311 0.000
N3 -1.305 -0.012 0.000
H4 0.098 1.553 0.000
H5 2.152 0.150 0.000
H6 1.115 -1.406 0.000
H7 -1.187 -1.085 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39021.38611.10112.17352.17001.9451
C21.39022.48212.14491.09421.09562.4705
N31.38612.48212.10143.46022.79211.0794
H41.10112.14492.10142.48753.12842.9340
H52.17351.09423.46022.48751.86943.5595
H62.17001.09562.79213.12841.86942.3238
H71.94512.47051.07942.93403.55952.3238

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.606 C1 C2 H6 121.163
C1 N3 H7 103.469 C2 C1 N3 126.767
C2 C1 H4 118.395 N3 C1 H4 114.838
H5 C2 H6 117.230
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.026      
2 C -0.146      
3 N -0.234      
4 H 0.090      
5 H 0.091      
6 H 0.084      
7 H 0.141      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.816 -0.901 0.000 2.027
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.636 1.390 0.000
y 1.390 -15.245 0.000
z 0.000 0.000 -17.921
Traceless
 xyz
x -3.054 1.390 0.000
y 1.390 3.534 0.000
z 0.000 0.000 -0.480
Polar
3z2-r2-0.961
x2-y2-4.392
xy1.390
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.594 0.045 0.000
y 0.045 2.508 0.000
z 0.000 0.000 0.676


<r2> (average value of r2) Å2
<r2> 45.680
(<r2>)1/2 6.759